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REVIEW 3 major objections 6 minor 257 references

Monolayer C$_{60}$ networks: A first-principles perspective

T0 review · 3 major / 6 minor · reviewed 2026-08-16 · deepseek-v4-flash

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Pith's one-line read This review argues that monolayer fullerene networks form a tuneable carbon platform that meets every key criterion for photocatalytic water splitting.

desk verdict A competent review of the authors' own work on monolayer fullerene networks, worth sending to referees if the overstatement about PBEsol0+TDHF accuracy is fixed. read the letter →

arxiv 2504.21485 v1 pith:5J3JGXLX submitted 2025-04-30 cond-mat.mtrl-sci cond-mat.mes-hallphysics.app-phphysics.atm-clusphysics.chem-ph

Bo Peng , Michele Pizzochero This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hallphysics.app-phphysics.atm-clusphysics.chem-ph
keywords monolayerfullerenenetworksC60photocatalysiswatersplittingfirst-principlescalculationsbandalignmentthermalexpansiontwo-dimensionalmaterials
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This review asks three questions about monolayer networks made from C60 molecules: whether they are stable, whether they can split water under sunlight, and whether their properties can be tuned. Drawing on first-principles calculations, it argues that the quasi-hexagonal phase is dynamically and mechanically stable and has been exfoliated experimentally, while the quasi-tetragonal phases are weaker but thermodynamically competitive at higher temperatures. It then claims that all three phases place their conduction-band minimum above the hydrogen-evolution potential and their valence-band maximum below the oxygen-evolution potential, absorb strongly in the visible range, and transport photoexcited carriers efficiently. On that basis the review concludes that monolayer polymeric C60 fulfills all key criteria for a photocatalyst, predicts spontaneous hydrogen evolution under photoexcitation, and points to experiments that have since measured photocatalytic activity in these monolayers. It closes by showing how stacking, molecular size, and dimensionality give three independent dials for tuning the same material family.

What carries the argument

The argument runs on three computational instruments. The first is the family of experimentally derived crystal structures – qTP1, qTP2, and qHP – whose connectivity is defined by two bond types, rigid [2+2] cycloaddition bonds and flexible C–C single bonds; the balance of these bonds explains shear instability, anisotropic elasticity, and the striking thermal expansion behavior. The second is the unscreened hybrid functional PBEsol0 (a density functional that includes a fixed fraction of exact exchange) combined with time-dependent Hartree-Fock, which the review uses to reproduce both electronic and optical band gaps and exciton binding energies, and from which the photocatalytically decisive band-edge positions are taken. The third is the quasi-harmonic phonon free-energy construction, which determines which phase, 1D chain, or 0D molecule is thermodynamically favored at each temperature. These instruments jointly produce the paper's main outputs: band-edge diagrams that straddle the water redox potentials and Gibbs free-energy diagrams for hydrogen evolution that become downhill only under photoexcitation.

What would settle it

Measure the electron affinity and ionization potential of monolayer qTP1 and qTP2 by ultraviolet and inverse photoemission, or compute their quasiparticle band edges with GW, and compare with the PBEsol0 values; if the conduction-band minimum of any phase sits below the hydrogen-evolution potential (or the valence-band maximum above the oxygen-evolution potential) at pH 0, that phase fails the water-splitting criterion.

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Extended reading notes

Core claim

The central claim is that monolayer polymeric C60 is a viable, tuneable photocatalyst platform: in all three known phases (two quasi-tetragonal, one quasi-hexagonal), first-principles calculations place the band edges so that they straddle the water redox potentials, predict strong optical absorption with bright excitons, and find carrier mobilities high enough for surface reactions. The review also establishes a stability picture that matches experiment: the quasi-hexagonal monolayer is dynamically and mechanically stable and is the only phase exfoliated as a monolayer, while the quasi-tetragonal phase qTP1 shows soft phonon modes and a negative shear modulus yet becomes thermodynamically preferred above 150 K. The photocatalytic prediction is stated as already corroborated by experimental reports of hydrogen evolution on 2D fullerene networks, and the remaining sections extend the platform to bilayers, smaller C24 cages, 1D chains, and nanoribbons, each of which preserves or enhances particular functions.

Load-bearing premise

The photocatalytic conclusion rests on the assertion that the PBEsol0+TDHF method reproduces both the optical band gap and the exciton binding energy, a check performed mainly for the qHP phase against GW+BSE and one measured optical gap; if that method misplaces the band edges in qTP1 or qTP2, the claim that all three phases straddle the water redox potentials does not follow.

Editorial extensions

If this is right

  • A monolayer qHP C60 film should act as a standalone visible-light photocatalyst for overall water splitting, since it combines the required band edges, bright excitons, and high hole mobility.
  • At room temperature the qTP1 monolayer sits within about 26 meV of the 1D chain in free energy, so thermal fluctuations or strain should convert it into chains; this would explain why only qHP is seen as a freestanding monolayer.
  • Bilayer qHP retains the water-splitting band alignment while absorbing more strongly across the visible spectrum, making stacked few-layer samples attractive for photoelectrodes.
  • Replacing C60 with the smaller C24 cage keeps the band-edge straddling, widens the gap to 3.10–3.74 eV, and keeps the hydrogen-evolution reaction spontaneous for all adsorption sites even at near-neutral pH.
  • 1D C60 chains carry twice the active-site density per cage compared with monolayers, show a larger external potential for hydrogen evolution, and are thermodynamically more stable than monolayers at room temperature, making them strong candidates for HER.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • The review's strongest validation for the photocatalytic claim is the agreement between PBEsol0+TDHF and GW+BSE for qHP; a direct GW test for qTP1 and qTP2 would show whether the claimed universal band-edge straddling survives beyond the validated phase.
  • The 420 meV band-gap reduction caused by edge states in qHP nanoribbons suggests the measured spread of experimental gaps (1.60–2.05 eV electronic, 1.10–1.55 eV optical) may be a size effect; single-ribbon optical measurements could verify this interpretation.
  • The correlation between hydrogen adsorption free energy and bond-angle strain is a design rule that likely transfers to other curved carbon nanostructures, where curvature rather than chemistry would be the tunable parameter.
  • The predicted type-II qTP2/PbTe heterostructures would separate electrons and holes across the interface; transient absorption or time-resolved photoluminescence on such stacks is a direct way to test the carrier-separation claim.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 6 minor

Summary. This Feature article reviews first-principles studies of monolayer C60 networks, covering structural stability (dynamic, thermodynamic, mechanical), thermal expansion, photocatalytic water-splitting criteria, and tunability through stacking, molecular size, and dimensionality. The central claim is that monolayer polymeric C60 phases (qTP1, qTP2, qHP) fulfill all key photocatalytic criteria—suitable band-edge alignments, strong optical absorption, and efficient carrier separation and transport—and that theoretical predictions have been experimentally corroborated.

Significance. If the central claims hold, the paper provides a useful synthesis of a rapidly developing area and makes a plausible case for monolayer fullerene networks as a tunable carbon-based platform for photocatalysis and optoelectronics. Strengths include the systematic treatment of phase stability (phonons, free energies, elastic constants), the connection to experimental synthesis and exfoliation, and the explicit comparison of multiple DFT functionals. The experimental support from ref [100] for enhanced hydrogen evolution on 2D networks gives external grounding to the photocatalytic interest. However, the paper's headline claim rests on a methodological assertion—that PBEsol0+TDHF accurately reproduces both optical gaps and exciton binding energies—that is not supported by the data presented, and the unbenchmarked transfer of this method to qTP1/qTP2 is load-bearing for the conclusion.

major comments (3)
  1. [Section III.A.1, Table II] The text states that the PBEsol0+TDHF approach "accurately reproduces both the optical band gap and exciton binding energy." The data in Table II do not support this for the binding energy: for qHP, PBEsol0+TDHF yields an electronic gap of 2.12 eV and an optical gap of 1.69 eV (binding energy 0.43 eV), while GW+BSE yields 2.37 eV and 1.60 eV (binding energy 0.77 eV). The optical gaps agree to about 0.09 eV, but the binding energies differ by a factor of roughly 1.8. Please revise the claim to state that the optical gap is well reproduced while the binding energy is underestimated relative to GW+BSE, and discuss the implications for the predicted excitonic absorption spectrum.
  2. [Section III.A.2, Fig. 6] The conclusion that qTP1 and qTP2 possess suitable band-edge alignments for overall water splitting relies on the PBEsol0 band edges shown in Fig. 6, but these two phases have no GW, BSE, or experimental benchmark. The qHP benchmark alone cannot validate the method transfer because the phases differ in bonding connectivity and dielectric screening, and the figure places CBM/VBM positions within a few tenths of an eV of the H+/H2 and O2/H2O levels. A systematic error of 0.1–0.3 eV in PBEsol0 for these phases would remove the straddling for at least one phase. Please provide benchmark calculations for qTP1 and qTP2, or explicitly quantify and state this uncertainty and temper the all-phase claim accordingly.
  3. [Section III.D] The statement that theoretical predictions have been "subsequently corroborated by experimental observations" is stronger than what the cited experiment (ref [100]) demonstrates. The text reports that the photocatalytic efficiency of 2D fullerene networks is much higher than that of 0D C60 molecules or 3D C60 crystals; this is a relative activity enhancement, not a direct confirmation of the predicted band-edge straddling, exciton binding energies, or the specific reaction pathway. Please rephrase to indicate that the experiments are consistent with enhanced photocatalytic activity but do not verify the computed band alignments.
minor comments (6)
  1. [Section II.B.2] In the paragraph following Fig. 4, "qHP1" should be "qTP1."
  2. [Section II.B.3] The phrase "These values are which are consistent" is ungrammatical; rewrite as "These values are consistent with previous computational studies."
  3. [Section I] The sentence "structural phase transitions can be induced by external external stimuli" contains a duplicated word; delete one "external."
  4. [Section IV.B] "tuneablity" should be "tuneability."
  5. [Section IV.C.3] The notation m(e)+m(h) and 1/m(e)+1/m(h) is ambiguous; use m_e and m_h, and clarify that the reduced mass is [1/m_e + 1/m_h]^{-1}.
  6. [Table II caption] The caption uses "unscreened hybrid functional PBEsol0" while Section III.A.1 uses "unscreened hybrid functional (mu = 0)"; ensure the terminology is consistent and define mu in the caption.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity found; the central claims are backed by published first-principles calculations and independent experimental and GW+BSE benchmarks.

full rationale

The manuscript is a review organized around the authors' own published calculations, but no claimed prediction reduces by construction to an input. The band-edge straddling claim (Section III.A.2, Fig. 6) is a computed output of PBEsol0 calculations, not a restatement of the water-redox criteria it is tested against. The methodological assertion that PBEsol0+TDHF reproduces the optical gap and exciton binding energy is benchmarked against external GW+BSE results [180] and experimental gaps, so it is not a self-citation. Even though the qHP PBEsol0 electronic gap (2.12 eV) and exciton binding (0.43 eV) differ from GW+BSE (2.37 eV and 0.77 eV), that is a method-accuracy disagreement, not a circular reduction; and the absence of GW/BSE benchmarks for qTP1/qTP2 is an extrapolation risk, not a definitional equivalence. The photocatalytic claim is separately supported by independent experimental observation [100], which the review cites as verification rather than deriving from it. Self-citations here point to peer-reviewed, parameter-free first-principles studies; no load-bearing argument reduces to an unverified self-citation or to an ansatz imported only from the authors' prior work. Accordingly, no circular step can be exhibited.

Assumptions & free parameters 0 free parameters · 4 assumptions · 0 invented entities

The paper introduces no free parameters or invented entities in the review text; the ledger instead captures the modeling assumptions that the entire review rests on. The absence of free parameters reflects that all numbers are inherited from prior works, not fit here.

assumptions (4)
  • domain assumption DFT with PBEsol/PBEsol0 functionals accurately describes structural, vibrational, and electronic properties of C60 networks.
    All stability, phonon, and band-edge results in Sections II and III use these functionals; no systematic error quantification is provided.
  • domain assumption Quasi-harmonic approximation is valid up to 500 K for these soft molecular crystals.
    Eq. (1) and thermal expansion results rely on QHA; soft interchain modes may make it questionable.
  • domain assumption Born-Huang mechanical stability criteria apply to monolayer membranes.
    Used to judge mechanical stability in Section II.B.3.
  • domain assumption The experimentally reported qTP1, qTP2, qHP structures are the relevant ground-state candidates.
    All calculations start from the structures of ref [89]; if other phases exist, stability conclusions are incomplete.

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Cite this review

Pith. "Pith review of Monolayer C$_{60}$ networks: A first-principles perspective." pith.science (2026). https://pith.science/paper/5J3JGXLX

@misc{pith2026250421485,
  author       = {Pith},
  title        = {Pith review of: Monolayer C$_60$ networks: A first-principles perspective},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/5J3JGXLX}},
  note         = {Machine review of arXiv:2504.21485}
}
abstract

Monolayer fullerene (C$_{60}$) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of fullerene monolayers, focusing on first-principles studies. We first explore the structural stability of monolayer phases and investigate their thermal expansion behaviours. We then outline criteria for photocatalytic water splitting and introduce theoretical predictions which are supported by recent experimental verification. Finally, we show how interlayer stacking, molecular size, and dimensional tuning (from 2D monolayers into 3D crystals, 1D chains, or nanoribbons) offer versatile approaches to modulate their chemical functionality. Together, these insights establish fullerene networks as a novel class of carbon-based materials with tailored properties for catalysis, photovoltaics, and flexible electronics.

Figures

Figures reproduced from arXiv: 2504.21485 by the authors.

Figure 1
Figure 1. FIG. 1. Carbon atoms and fullerene molecules as basic build [PITH_FULL_IMAGE:figures/full_fig_p001_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Crystal structures of (a) qTP1, (b) qTP2, and (c) [PITH_FULL_IMAGE:figures/full_fig_p002_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Low-frequency phonons of (a) qTP1, (b) qTP2, and [PITH_FULL_IMAGE:figures/full_fig_p003_3.png] view at source ↗
Figures from the paper (13 more)
Figure 4
Figure 4. Figure 4: FIG. 4. Relative thermodynamic stabilities of monolayer [PITH_FULL_IMAGE:figures/full_fig_p004_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. (a) Crystal structures and (b) thermal expansion of [PITH_FULL_IMAGE:figures/full_fig_p005_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6. Band alignment of qTP1, qTP2, and qHP monolayers [PITH_FULL_IMAGE:figures/full_fig_p006_6.png]
Figure 8
Figure 8. Figure 8: FIG. 8. Mobility of monolayer qHP C [PITH_FULL_IMAGE:figures/full_fig_p007_8.png]
Figure 7
Figure 7. Figure 7: FIG. 7. (a) Crystal structures and (b) PBEsol electronic [PITH_FULL_IMAGE:figures/full_fig_p007_7.png]
Figure 10
Figure 10. Figure 10: FIG. 10. 3D and top views of the crystal structures of (a) [PITH_FULL_IMAGE:figures/full_fig_p008_10.png]
Figure 11
Figure 11. Figure 11: FIG. 11. Optical absorbance of monolayer and bilayer [PITH_FULL_IMAGE:figures/full_fig_p009_11.png]
Figure 12
Figure 12. Figure 12: FIG. 12. Top and side views of crystal structures of (a) qTP [PITH_FULL_IMAGE:figures/full_fig_p009_12.png]
Figure 13
Figure 13. Figure 13: FIG. 13. Free energy profiles of hydrogen evolution at different adsorption sites through the Volmer-Tafel mechanism for (a) [PITH_FULL_IMAGE:figures/full_fig_p010_13.png]
Figure 14
Figure 14. Figure 14: FIG. 14. Crystal structures of solid C [PITH_FULL_IMAGE:figures/full_fig_p011_14.png]
Figure 15
Figure 15. Figure 15: FIG. 15. PBEsol0 band structures of the 1D C [PITH_FULL_IMAGE:figures/full_fig_p012_15.png]
Figure 16
Figure 16. Figure 16: FIG. 16. (a) Crystal structures of a representative qHP-AC nanoribbon, and (b) their corresponding band structures as a [PITH_FULL_IMAGE:figures/full_fig_p013_16.png]
Figure 17
Figure 17. Figure 17: FIG. 17. Crystal structures of monolayer (a) qTP and [PITH_FULL_IMAGE:figures/full_fig_p013_17.png]

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Works this paper leans on

257 extracted references · 60 canonical work pages

  1. [121]

    R. F. Zhang, D. Legut, Z. J. Lin, Y. S. Zhao, H. K. Mao, and S. Veprek, Phys. Rev. Lett. 108, 255502 (2012)

    2012

  2. [202]

    Rode, in Semiconductors and Semimetals, Vol

    D. Rode, in Semiconductors and Semimetals, Vol. 10, edited by R. Willardson and A. C. Beer (Elsevier, 1975) pp. 1–89

    work page 1975

  3. [100]

    P. W. Stephens, G. Bortel, G. Faigel, M. Tegze, A. J´ anossy, S. Pekker, G. Oszlanyi, and L. Forr´ o, Na- ture 370, 636 (1994)

    1994

  4. [1]

    To assess the dynamic stabil- ity of monolayer fullerene networks, the phonon disper- sion relations are shown in Fig

    Dynamic stability The dynamic stability is determined by the absence of imaginary phonon modes, which reflects whether the structure resides at a local minimum on the potential energy surface [109–111]. To assess the dynamic stabil- ity of monolayer fullerene networks, the phonon disper- sion relations are shown in Fig. 3. The dark blue solid curves corre...

  5. [2]

    Thermodynamic stability The relative thermodynamic stability is quantified through free-energy considerations at finite tempera- tures [124–136]. The Gibbs free energy F can be cal- culated from [115–117] F = min a,b Etot+1 2 X λ ℏωλ+kBT X λ ln 1− e−ℏωλ/kBT , (1) where mina,b[ ] changes the lattice constants a and b to find the unique minimum value of the...

  6. [3]

    These values are which are con- sistent with previous computational studies [103, 104]

    Mechanical stability The mechanical stability of monolayer fullerene net- works is assessed through the elastic constants,[108] de- termined from the finite-difference method [137, 138] and summarised in Table I. These values are which are con- sistent with previous computational studies [103, 104]. According to the Born-Huang lattice dynamical the- ory [...

  7. [4]

    To date, only the qHP C 60 has been successfully exfoliated as a mono- layer, whereas the qTP C 60 has been obtained in mul- tilayer form [89]

    Overall effects The conflicting dynamic, thermodynamic, and me- chanical stability of monolayer fullerene networks is con- sistent with experimental observations. To date, only the qHP C 60 has been successfully exfoliated as a mono- layer, whereas the qTP C 60 has been obtained in mul- tilayer form [89]. Interestingly, all the follow-up experi- mental st...

    1972

  8. [5]

    Appropriate theory for band gaps To reliably evaluate the electronic and optical prop- erties of monolayer fullerene networks, we list the com- puted electronic and optical band gaps in Table II. Stan- dard semilocal and even screened hybrid functionals, such as PBE/PBEsol [168–170] and HSE06/HSEsol [171–174], significantly underestimate the electronic ba...

Show all 257 references
  1. [6]

    For an overall water splitting reaction, the energy levels of the conduction band minimum (CBM) and valence band maximum (VBM) must straddle the re- dox potentials of water

    Band edges After determining the band gaps, we next assess the band edges in the context of photocatalysis for overall wa- ter splitting. For an overall water splitting reaction, the energy levels of the conduction band minimum (CBM) and valence band maximum (VBM) must straddl...

  2. [7]

    Sufficient carrier generation Different structural phases of monolayer fullerene net- works exhibit distinct optical absorbance [90]. For both qTP1 and qTP2 structures, the low optical transition probability between the top valence and bottom con- duction bands leads to relati...

  3. [8]

    In qTP monolayers, weak optical tran- sitions suppress radiative recombination, making them well suited as electron acceptors

    Effective carrier separation Efficient photocatalysis requires not only the genera- tion of carriers but also their spatial separation to prevent 7 recombination. In qTP monolayers, weak optical tran- sitions suppress radiative recombination, making them well suited as electro...

  4. [9]

    8, the VBM and CBM states with low effective masses facilitate high carrier mobility on the molecular surface for photocatalytic reactions

    Efficient carrier transport As shown in Fig. 8, the VBM and CBM states with low effective masses facilitate high carrier mobility on the molecular surface for photocatalytic reactions. In qHP, the hole mobility is significantly enhanced due to the delocalised VBM across both d...

  5. [10]

    As shown in Fig

    Monolayer C 24 networks Monolayer C 24 networks retain the key features of fullerene chemistry such as delocalised π electrons and robust cage-like structures. As shown in Fig. 12, the crys- tal structures of monolayer C 24 networks are similar to monolayer polymeric C 60. The...

  6. [11]

    13(a)-(d)

    Surface active sites To understand the thermodynamic driving force for photocatalytic water splitting in monolayer C 24 net- works, we show the free-energy landscape of HER for both the Volmer-Tafel (V-T) and Volmer-Heyrovsky (V- H) mechanisms [212] on C24 surface in Fig. 13(a...

  7. [12]

    3D van der Waals crystals Extending the dimensionality from 2D C 60 monolay- ers to 3D van der Waals crystals further modulates their structural and electronic properties. In van der Waals layered structures such as the orthorhombic ( Immm) and trigonal ( R¯3m) phases, C 60 mo...

  8. [13]

    In these 1D structures, C60 cages are covalently linked along [2 + 2] cycloaddition bonds, forming periodic chains

    1D chain Reducing the dimensionality of C 60 networks from 2D monolayers to 1D polymeric chains offers a unique op- portunity to enhance photocatalytic performance. In these 1D structures, C60 cages are covalently linked along [2 + 2] cycloaddition bonds, forming periodic chai...

  9. [14]

    Quasi-1D nanoribbons The fabrication of nanoribbons from monolay- ers has spurred advances in both fundamental sci- ence [224, 225] and technological applications [226, 227]. Nanoribbons of graphene, for example, are quasi-one- dimensional strips of hexagonally bonded carbon a...

  10. [15]

    K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Science 306, 666 (2004)

    2004

  11. [16]

    K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov, Nature 438, 197 (2005)

    2005

  12. [17]

    Zhang, Y.-W

    Y. Zhang, Y.-W. Tan, H. L. Stormer, and P. Kim, Nature 438, 201 (2005)

    2005

  13. [18]

    A. K. Geim, Science 324, 1530 (2009)

    2009

  14. [19]

    K. S. Novoselov, V. I. Fal’ko, L. Colombo, P. R. Gellert, M. G. Schwab, and K. Kim, Nature 490, 192 (2012)

    2012

  15. [20]

    C. Gong, L. Li, Z. Li, H. Ji, A. Stern, Y. Xia, T. Cao, W. Bao, C. Wang, Y. Wang, Z. Q. Qiu, R. J. Cava, S. G. Louie, J. Xia, and X. Zhang, Nature 546, 265 (2017)

    2017

  16. [21]

    Huang, G

    B. Huang, G. Clark, E. Navarro-Moratalla, D. R. Klein, R. Cheng, K. L. Seyler, D. Zhong, E. Schmidgall, M. A. McGuire, D. H. Cobden, W. Yao, D. Xiao, P. Jarillo- Herrero, and X. Xu, Nature 546, 270 (2017)

    2017

  17. [22]

    Y. Deng, Y. Yu, Y. Song, J. Zhang, N. Z. Wang, Z. Sun, Y. Yi, Y. Z. Wu, S. Wu, J. Zhu, J. Wang, X. H. Chen, and Y. Zhang, Nature 563, 94 (2018)

    2018

  18. [23]

    Pizzochero, R

    M. Pizzochero, R. Yadav, and O. V. Yazyev, 2D Mater. 7, 035005 (2020)

    2020

  19. [24]

    Pizzochero and O

    M. Pizzochero and O. V. Yazyev, J. Phys. Chem. C124, 7585 (2020)

    2020

  20. [25]

    Zhang, Z

    S. Zhang, Z. Yan, Y. Li, Z. Chen, and H. Zeng, Angew. Chem. Int. Ed. 54, 3112 (2015)

    2015

  21. [26]

    B. Peng, H. Zhang, H. Shao, Y. Xu, R. Zhang, and H. Zhu, J. Mater. Chem. C 4, 3592 (2016)

    2016

  22. [27]

    B. Peng, H. Zhang, H. Shao, K. Xu, G. Ni, L. Wu, J. Li, H. Lu, Q. Jin, and H. Zhu, ACS Photonics 5, 4081 (2018)

    2018

  23. [28]

    C. L. Kane and E. J. Mele, Phys. Rev. Lett. 95, 226801 (2005)

    2005

  24. [29]

    M. Wada, S. Murakami, F. Freimuth, and G. Bihlmayer, Phys. Rev. B 83, 121310 (2011)

    2011

  25. [30]

    C.-C. Liu, H. Jiang, and Y. Yao, Phys. Rev. B 84, 195430 (2011)

    2011

  26. [31]

    B. Cai, S. Zhang, Z. Hu, Y. Hu, Y. Zou, and H. Zeng, Phys. Chem. Chem. Phys. 17, 12634 (2015)

    2015

  27. [32]

    Zhu, W.-j

    F.-f. Zhu, W.-j. Chen, Y. Xu, C.-l. Gao, D.-d. Guan, C.- h. Liu, D. Qian, S.-C. Zhang, and J.-f. Jia, Nat Mater 14, 1020 (2015)

    2015

  28. [33]

    A. A. Balandin, S. Ghosh, W. Bao, I. Calizo, D. Teweldebrhan, F. Miao, and C. N. Lau, Nano Lett. 8, 902 (2008)

    2008

  29. [34]

    J. H. Seol, I. Jo, A. L. Moore, L. Lindsay, Z. H. Aitken, M. T. Pettes, X. Li, Z. Yao, R. Huang, D. Broido, N. Mingo, R. S. Ruoff, and L. Shi, Science 328, 213 (2010)

    2010

  30. [35]

    B. Peng, H. Zhang, H. Shao, Y. Xu, X. Zhang, and H. Zhu, Sci. Rep. 6, 20225 (2016)

    2016

  31. [36]

    B. Peng, H. Zhang, H. Shao, Y. Xu, X. Zhang, and H. Zhu, Annalen der Physik 528, 504 (2016)

    2016

  32. [37]

    B. Peng, H. Zhang, H. Shao, Y. Xu, R. Zhang, H. Lu, D. W. Zhang, and H. Zhu, ACS Appl. Mater. Interfaces 8, 20977 (2016)

    2016

  33. [38]

    Y. Chen, B. Peng, C. Cong, J. Shang, L. Wu, W. Yang, J. Zhou, P. Yu, H. Zhang, Y. Wang, C. Zou, J. Zhang, S. Liu, Q. Xiong, H. Shao, Z. Liu, H. Zhang, W. Huang, and T. Yu, Adv. Mater. 31, 1804979 (2019)

    2019

  34. [39]

    S ¸ahin, S

    H. S ¸ahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger, and S. Ciraci, Phys. Rev. B 80, 155453 (2009)

    2009

  35. [40]

    Cahangirov, M

    S. Cahangirov, M. Topsakal, E. Akt¨ urk, H. S ¸ahin, and S. Ciraci, Phys. Rev. Lett. 102, 236804 (2009). 15

    2009

  36. [41]

    O’Hare, F

    A. O’Hare, F. V. Kusmartsev, and K. I. Kugel, Nano Lett. 12, 1045 (2012)

    2012

  37. [42]

    N. J. Roome and J. D. Carey, ACS Appl. Mater. Inter- faces 6, 7743 (2014)

    2014

  38. [43]

    B. Peng, H. Zhang, H. Shao, Y. Xu, X. Zhang, and H. Zhu, RSC Adv. 6, 5767 (2016)

    2016

  39. [44]

    B. Peng, H. Zhang, H. Shao, Y. Xu, G. Ni, R. Zhang, and H. Zhu, Phys. Rev. B 94, 245420 (2016)

    2016

  40. [45]

    B. Peng, D. Zhang, H. Zhang, H. Shao, G. Ni, Y. Zhu, and H. Zhu, Nanoscale 9, 7397 (2017)

    2017

  41. [46]

    B. Peng, B. Mortazavi, H. Zhang, H. Shao, K. Xu, J. Li, G. Ni, T. Rabczuk, and H. Zhu, Phys. Rev. Applied 10, 034046 (2018)

    2018

  42. [47]

    B. Peng, H. Zhang, H. Shao, K. Xu, G. Ni, J. Li, H. Zhu, and C. M. Soukoulis, J. Mater. Chem. A 6, 2018 (2018)

    2018

  43. [48]

    B. Peng, H. Mei, H. Zhang, H. Shao, K. Xu, G. Ni, Q. Jin, C. M. Soukoulis, and H. Zhu, Inorg. Chem. Front. 6, 920 (2019)

    2019

  44. [49]

    B. Peng, A. Bouhon, B. Monserrat, and R.-J. Slager, Nature Communications 13, 423 (2022)

    2022

  45. [50]

    B. Peng, A. Bouhon, R.-J. Slager, and B. Monserrat, Phys. Rev. B 105, 085115 (2022)

    2022

  46. [51]

    S. Cho, S. Kim, J. H. Kim, J. Zhao, J. Seok, D. H. Keum, J. Baik, D.-H. Choe, K. J. Chang, K. Suenaga, S. W. Kim, Y. H. Lee, and H. Yang, Science 349, 625 (2015)

    2015

  47. [52]

    B. Peng, H. Zhang, W. Chen, B. Hou, Z.-J. Qiu, H. Shao, H. Zhu, B. Monserrat, D. Fu, H. Weng, and C. M. Soukoulis, npj 2D Materials and Applications 4, 14 (2020)

    2020

  48. [53]

    J. Gou, H. Bai, X. Zhang, Y. L. Huang, S. Duan, A. Ar- iando, S. A. Yang, L. Chen, Y. Lu, and A. T. S. Wee, Nature 617, 67 (2023)

    2023

  49. [54]

    B. Peng, G. F. Lange, D. Bennett, K. Wang, R.-J. Slager, and B. Monserrat, Phys. Rev. Lett. 132, 116601 (2024)

    2024

  50. [55]

    H. Qiu, T. Xu, Z. Wang, W. Ren, H. Nan, Z. Ni, Q. Chen, S. Yuan, F. Miao, F. Song, G. Long, Y. Shi, L. Sun, J. Wang, and X. Wang, Nat Commun 4, 2642 (2013)

    2013

  51. [56]

    B. Peng, Z. Ning, H. Zhang, H. Shao, Y. Xu, G. Ni, and H. Zhu, J. Phys. Chem. C 120, 29324 (2016)

    2016

  52. [57]

    Pizzochero and O

    M. Pizzochero and O. V. Yazyev, 2D Mater. 5, 025022 (2018)

    2018

  53. [58]

    Pizzochero, J

    M. Pizzochero, J. Phys. D: Appl. Phys. 53, 244003 (2020)

    2020

  54. [59]

    Li and A

    S. Li and A. Gali, J. Phys. Chem. Lett. 13, 9544 (2022)

    2022

  55. [60]

    D. J. Trainer, J. Nieminen, F. Bobba, B. Wang, X. Xi, A. Bansil, and M. Iavarone, npj 2D Materials and Ap- plications 6, 13 (2022)

    2022

  56. [61]

    S. Li, P. Li, and A. Gali, Appl. Phys. Lett. 126, 062104 (2025)

    2025

  57. [62]

    B. Peng, H. Zhang, H. Shao, Z. Ning, Y. Xu, G. Ni, H. Lu, D. W. Zhang, and H. Zhu, Materials Research Letters 5, 399 (2017)

    2017

  58. [63]

    A. J. Mannix, B. Kiraly, M. C. Hersam, and N. P. Guisinger, Nature Reviews Chemistry 1, 0014 (2017)

    2017

  59. [64]

    W. Niu, S. Sopp, A. Lodi, A. Gee, F. Kong, T. Pei, P. Gehring, J. N¨ agele, C. S. Lau, J. Ma, J. Liu, A. Narita, J. Mol, M. Burghard, K. M¨ ullen, Y. Mai, X. Feng, and L. Bogani, Nature Materials 22, 180 (2023)

    2023

  60. [65]

    B. Qie, Z. Wang, J. Jiang, Z. Zhang, P. H. Jacobse, J. Lu, X. Li, F. Liu, A. N. Alexandrova, S. G. Louie, M. F. Crommie, and F. R. Fischer, Science 384, 895 (2024)

    2024

  61. [66]

    R. K. Dubey, M. Melle-Franco, and A. Mateo-Alonso, J. Am. Chem. Soc. 143, 6593 (2021)

    2021

  62. [67]

    W. Niu, Y. Fu, G. Serra, K. Liu, J. Droste, Y. Lee, Z. Ling, F. Xu, J. D. Cojal Gonz´ alez, A. Lucotti, J. P. Rabe, M. Ryan Hansen, W. Pisula, P. W. M. Blom, C.- A. Palma, M. Tommasini, Y. Mai, J. Ma, and X. Feng, Angew. Chem. Int. Ed. 62, e202305737 (2023)

    2023

  63. [68]

    X. Su, Z. Ding, Y. Hong, N. Ke, K. Yan, C. Li, Y.-F. Jiang, and P. Yu, Nature Synthesis , (2025)

    2025

  64. [69]

    X. Fu, L. Huang, K. Liu, J. C. G. Henriques, Y. Gao, X. Han, H. Chen, Y. Wang, C.-A. Palma, Z. Cheng, X. Lin, S. Du, J. Ma, J. Fern´ andez-Rossier, X. Feng, and H.-J. Gao, Nature Synthesis , (2025)

    2025

  65. [70]

    H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, and R. E. Smalley, Nature 318, 162 (1985)

    1985

  66. [71]

    Kroto, Science 242, 1139 (1988)

    H. Kroto, Science 242, 1139 (1988)

    1988

  67. [72]

    Kroto, Pure and Applied Chemistry 62, 407 (1990)

    H. Kroto, Pure and Applied Chemistry 62, 407 (1990)

    1990

  68. [73]

    L. D. Lamb and D. R. Huffman, Journal of Physics and Chemistry of Solids 54, 1635 (1993)

    1993

  69. [74]

    Kr¨ atschmer, L

    W. Kr¨ atschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature 347, 354 (1990)

    1990

  70. [75]

    P. A. Heiney, J. E. Fischer, A. R. McGhie, W. J. Ro- manow, A. M. Denenstein, J. P. McCauley Jr., A. B. Smith, and D. E. Cox, Phys. Rev. Lett.66, 2911 (1991)

    1991

  71. [76]

    J. E. Fischer, P. A. Heiney, A. R. McGhie, W. J. Ro- manow, A. M. Denenstein, J. P. McCauley, and A. B. Smith, Science 252, 1288 (1991)

    1991

  72. [77]

    W. I. F. David, R. M. Ibberson, J. C. Matthewman, K. Prassides, T. J. S. Dennis, J. P. Hare, H. W. Kroto, R. Taylor, and D. R. M. Walton, Nature 353, 147 (1991)

    1991

  73. [78]

    P. A. Heiney, Journal of Physics and Chemistry of Solids 53, 1333 (1992)

    1992

  74. [79]

    A. M. Rao, P. Zhou, K.-A. Wang, G. T. Hager, J. M. Holden, Y. Wang, W.-T. Lee, X.-X. Bi, P. C. Eklund, D. S. Cornett, M. A. Duncan, and I. J. Amster, Science 259, 955 (1993)

    1993

  75. [80]

    Iwasa, T

    Y. Iwasa, T. Arima, R. M. Fleming, T. Siegrist, O. Zhou, R. C. Haddon, L. J. Rothberg, K. B. Lyons, H. L. Carter, A. F. Hebard, R. Tycko, G. Dabbagh, J. J. Krajewski, G. A. Thomas, and T. Yagi, Science 264, 1570 (1994)

    1994

  76. [81]

    N´ u˜ nez-Regueiro, L

    M. N´ u˜ nez-Regueiro, L. Marques, J. L. Hodeau, O. B´ ethoux, and M. Perroux, Phys. Rev. Lett.74, 278 (1995)

    1995

  77. [82]

    Eklund, A

    P. Eklund, A. Rao, P. Zhou, Y. Wang, and J. Holden, Thin Solid Films 257, 185 (1995)

    1995

  78. [83]

    C. H. Xu and G. E. Scuseria, Phys. Rev. Lett. 74, 274 (1995)

    1995

  79. [84]

    Springborg, Phys

    M. Springborg, Phys. Rev. B 52, 2935 (1995)

    1995

  80. [85]

    Marques, J

    L. Marques, J. L. Hodeau, M. N´ u˜ nez Regueiro, and M. Perroux, Phys. Rev. B 54, R12633 (1996)

    1996

  81. [86]

    Giacalone and N

    F. Giacalone and N. Mart´ ın, Chem. Rev. 106, 5136 (2006)

    2006

  82. [87]

    ´Alvarez Murga and J

    M. ´Alvarez Murga and J. Hodeau, Carbon 82, 381 (2015)

    2015

  83. [88]

    R. S. Ruoff and A. L. Ruoff, Nature 350, 663 (1991)

    1991

  84. [89]

    U. D. Venkateswaran, D. Sanzi, J. Krishnappa, L. Mar- ques, J.-L. Hodeau, M. N´ u˜ nez-Regueiro, A. M. Rao, and P. C. Eklund, Phys. Stat. Sol. (b) 198, 545 (1996). 16

    1996

  85. [90]

    A. M. Rao, P. C. Eklund, J.-L. Hodeau, L. Marques, and M. Nunez-Regueiro, Phys. Rev. B 55, 4766 (1997)

    1997

  86. [91]

    Forr´ o and L

    L. Forr´ o and L. Mih´ aly, Rep. Prog. Phys.64, 649 (2001)

    2001

  87. [92]

    T. L. Makarova, Semiconductors 35, 243 (2001)

    2001

  88. [93]

    J. Sun, W. Liang, J. Yang, and J. Gao, Journal of Molecular Structure: THEOCHEM 755, 105 (2005)

    2005

  89. [94]

    V. R. Belosludov, T. M. Inerbaev, R. V. Belosludov, and Y. Kawazoe, Phys. Rev. B 67, 155410 (2003)

    2003

  90. [95]

    Belosludov, T

    V. Belosludov, T. Inerbaev, R. Belosludov, Y. Kawazoe, and J. Kudoh, Computational Materials Science 36, 17 (2006)

    2006

  91. [96]

    R. D. Kennedy, A. L. Ayzner, D. D. Wanger, C. T. Day, M. Halim, S. I. Khan, S. H. Tolbert, B. J. Schwartz, and Y. Rubin, J. Am. Chem. Soc. 130, 17290 (2008)

    2008

  92. [97]

    Dennler, M

    G. Dennler, M. C. Scharber, and C. J. Brabec, Adv. Mater. 21, 1323 (2009)

    2009

  93. [98]

    P. W. Stephens, L. Mihaly, P. L. Lee, R. L. Whetten, S.-M. Huang, R. Kaner, F. Deiderich, and K. Holczer, Nature 351, 632 (1991)

    1991

  94. [99]

    Chauvet, G

    O. Chauvet, G. Oszl` anyi, L. Forro, P. W. Stephens, M. Tegze, G. Faigel, and A. J` anossy, Phys. Rev. Lett. 72, 2721 (1994)

    1994

  95. [101]

    Gunnarsson, Rev

    O. Gunnarsson, Rev. Mod. Phys. 69, 575 (1997)

    1997

  96. [102]

    A. Huq, P. Stephens, G. M. Bendele, and R. Ibberson, Chemical Physics Letters 347, 13 (2001)

    2001

  97. [103]

    L. Hou, X. Cui, B. Guan, S. Wang, R. Li, Y. Liu, D. Zhu, and J. Zheng, Nature 606, 507 (2022)

    2022

  98. [104]

    B. Peng, J. Am. Chem. Soc. 144, 19921 (2022)

    2022

  99. [105]

    Jones and B

    C. Jones and B. Peng, J. Phys. Chem. Lett. 14, 11768 (2023)

    2023

  100. [106]

    Wu and B

    J. Wu and B. Peng, J. Am. Chem. Soc. 147, 1749 (2025)

    2025

  101. [107]

    Shearsby, J

    D. Shearsby, J. Wu, D. Yang, and B. Peng, Nanoscale 17, 2616 (2025)

    2025

  102. [108]

    Meirzadeh, A

    E. Meirzadeh, A. M. Evans, M. Rezaee, M. Milich, C. J. Dionne, T. P. Darlington, S. T. Bao, A. K. Bartholomew, T. Handa, D. J. Rizzo, R. A. Wiscons, M. Reza, A. Zangiabadi, N. Fardian-Melamed, A. C. Crowther, P. J. Schuck, D. N. Basov, X. Zhu, A. Giri, P. E. Hopkins, P. Kim, M...

    2023

  103. [109]

    Hohenberg and W

    P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)

    1964

  104. [110]

    Kohn and L

    W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)

    1965

  105. [111]

    H. W. Kroto, Nature 329, 529 (1987)

    1987

  106. [112]

    N. S. Goroff, Acc. Chem. Res. 29, 77 (1996)

    1996

  107. [113]

    J. J. Bernal, P. Haenecour, J. Howe, T. J. Zega, S. Amari, and L. M. Ziurys, The Astrophysical Journal Letters 883, L43 (2019)

    2019

  108. [114]

    T. Wang, L. Zhang, J. Wu, M. Chen, S. Yang, Y. Lu, and P. Du, Angew. Chem. Int. Ed. 62, e202311352 (2023)

    2023

  109. [115]

    X. Chen, Y. Mu, C. Jin, Y. Wei, J. Hao, H. Wang, J. Caro, and A. Huang, Angew. Chem. Int. Ed. 63, e202401747 (2024)

    2024

  110. [116]

    Zhang, Y

    Y. Zhang, Y. Xie, H. Mei, H. Yu, M. Li, Z. He, W. Fan, P. Zhang, A. G. Ricciardulli, P. Samor` ı, M. Li, and S. Yang, Adv. Mater. 37, 2416741 (2025)

    2025

  111. [117]

    L. Yu, J. Xu, B. Peng, G. Qin, and G. Su, J. Phys. Chem. Lett. 13, 11622 (2022)

    2022

  112. [118]

    R. M. Tromer, L. A. Ribeiro, and D. S. Galv˜ ao, Chem- ical Physics Letters 804, 139925 (2022)

    2022

  113. [119]

    P. Ying, H. Dong, T. Liang, Z. Fan, Z. Zhong, and J. Zhang, Extreme Mechanics Letters 58, 101929 (2023)

    2023

  114. [120]

    Ribeiro, M

    L. Ribeiro, M. Pereira, W. Giozza, R. Tromer, and D. S. Galv˜ ao, Chemical Physics Letters807, 140075 (2022)

    2022

  115. [122]

    Peng, Nano Lett

    B. Peng, Nano Lett. 23, 652 (2023)

    2023

  116. [123]

    O. I. Malyi, K. V. Sopiha, and C. Persson, ACS Appl. Mater. Interfaces 11, 24876 (2019)

    2019

  117. [124]

    D. Luo, K. Yin, and R. Dronskowski, J. Am. Chem. Soc. 144, 5155 (2022)

    2022

  118. [125]

    Pallikara, P

    I. Pallikara, P. Kayastha, J. M. Skelton, and L. D. Whalley, Electron. Struct. 4, 033002 (2022)

    2022

  119. [126]

    Baroni, S

    S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Gian- nozzi, Rev. Mod. Phys. 73, 515 (2001)

    2001

  120. [127]

    Gonze, Phys

    X. Gonze, Phys. Rev. A 52, 1086 (1995)

    1995

  121. [128]

    Gonze, Phys

    X. Gonze, Phys. Rev. A 52, 1096 (1995)

    1995

  122. [129]

    M. T. Dove, Introduction to Lattice Dynamics (Cam- bridge University Press, 1993)

    1993

  123. [130]

    A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008)

    2008

  124. [131]

    Togo and I

    A. Togo and I. Tanaka, Scripta Materialia108, 1 (2015)

    2015

  125. [132]

    Huang, P.-L

    L.-F. Huang, P.-L. Gong, and Z. Zeng, Phys. Rev. B 91, 205433 (2015)

    2015

  126. [133]

    Huang, X.-Z

    L.-F. Huang, X.-Z. Lu, E. Tennessen, and J. M.Rondinelli, Computational Materials Science 120, 84 (2016)

    2016

  127. [134]

    B. Peng, I. Bravi´ c, J. L. MacManus-Driscoll, and B. Monserrat, Phys. Rev. B 100, 161101 (2019)

    2019

  128. [135]

    Shaikh and B

    A. Shaikh and B. Peng, arXiv: , 2504.02037 (2025)

    2025 arXiv

  129. [136]

    B. Peng, K. Xu, H. Zhang, Z. Ning, H. Shao, G. Ni, J. Li, Y. Zhu, H. Zhu, and C. M. Soukoulis, Adv. The- ory Simul. 1, 1700005 (2018)

    2018

  130. [137]

    G. F. Lange, A. Bouhon, B. Monserrat, and R.-J. Slager, Phys. Rev. B 105, 064301 (2022)

    2022

  131. [138]

    Pavone, S

    P. Pavone, S. Baroni, and S. de Gironcoli, Phys. Rev. B 57, 10421 (1998)

    1998

  132. [139]

    Pavone, Journal of Physics: Condensed Matter 13, 7593 (2001)

    P. Pavone, Journal of Physics: Condensed Matter 13, 7593 (2001)

    2001

  133. [140]

    Masago, K

    A. Masago, K. Shirai, and H. Katayama-Yoshida, Phys. Rev. B 73, 104102 (2006)

    2006

  134. [141]

    M. J. van Setten, M. A. Uijttewaal, G. A. de Wijs, and R. A. de Groot, J. Am. Chem. Soc. 129, 2458 (2007)

    2007

  135. [142]

    R. P. Stoffel, C. Wessel, M.-W. Lumey, and R. Dron- skowski, Angew. Chem. Int. Ed. 49, 5242 (2010)

    2010

  136. [143]

    R. F. Zhang, Z. J. Lin, H.-K. Mao, and Y. Zhao, Phys. Rev. B 83, 060101 (2011)

    2011

  137. [144]

    V. L. Deringer, R. P. Stoffel, and R. Dronskowski, Crys- tal Growth & Design 14, 871 (2014)

    2014

  138. [145]

    V. L. Deringer, R. P. Stoffel, and R. Dronskowski, Phys. Rev. B 89, 094303 (2014)

    2014

  139. [146]

    M. A. White, A. B. Cerqueira, C. A. Whitman, M. B. Johnson, and T. Ogitsu, Angew. Chem. Int. Ed. 54, 3626 (2015)

    2015

  140. [147]

    Nyman, O

    J. Nyman, O. S. Pundyke, and G. M. Day, Phys. Chem. Chem. Phys. 18, 15828 (2016)

    2016

  141. [148]

    J. M. Skelton, L. A. Burton, F. Oba, and A. Walsh, J. Phys. Chem. C 121, 6446 (2017)

    2017

  142. [149]

    Pallikara and J

    I. Pallikara and J. M. Skelton, Phys. Chem. Chem. Phys. 23, 19219 (2021). 17

    2021

  143. [150]

    C. J. Bartel, Journal of Materials Science 57, 10475 (2022)

    2022

  144. [151]

    Le Page and P

    Y. Le Page and P. Saxe, Phys. Rev. B65, 104104 (2002)

    2002

  145. [152]

    X. Wu, D. Vanderbilt, and D. R. Hamann, Phys. Rev. B 72, 035105 (2005)

    2005

  146. [153]

    Born and K

    M. Born and K. Huang, Dynamical theory of crystal lattices (Clarendon Press, Oxford, 1954)

    1954

  147. [154]

    Wu, E.-j

    Z.-j. Wu, E.-j. Zhao, H.-p. Xiang, X.-f. Hao, X.-j. Liu, and J. Meng, Phys. Rev. B 76, 054115 (2007)

    2007

  148. [155]

    A. L. Goodwin, M. Calleja, M. J. Conterio, M. T. Dove, J. S. O. Evans, D. A. Keen, L. Peters, and M. G. Tucker, Science 319, 794 (2008)

    2008

  149. [156]

    M. T. Dove and H. Fang, Reports on Progress in Physics 79, 066503 (2016)

    2016

  150. [157]

    A. K. A. Pryde, K. D. Hammonds, M. T. Dove, V. Heine, J. D. Gale, and M. C. Warren, Journal of Physics: Condensed Matter 8, 10973 (1996)

    1996

  151. [158]

    A. W. Sleight, Inorg. Chem. 37, 2854 (1998)

    1998

  152. [159]

    M. G. Tucker, A. L. Goodwin, M. T. Dove, D. A. Keen, S. A. Wells, and J. S. O. Evans, Phys. Rev. Lett. 95, 255501 (2005)

    2005

  153. [160]

    L. Tan, V. Heine, G. Li, and M. T. Dove, Reports on Progress in Physics 87, 126501 (2024)

    2024

  154. [161]

    J. N. Hancock, C. Turpen, Z. Schlesinger, G. R. Kowach, and A. P. Ramirez, Phys. Rev. Lett. 93, 225501 (2004)

    2004

  155. [162]

    A. L. Goodwin and C. J. Kepert, Phys. Rev. B 71, 140301 (2005)

    2005

  156. [163]

    Huang, X.-Z

    L.-F. Huang, X.-Z. Lu, and J. M. Rondinelli, Phys. Rev. Lett. 117, 115901 (2016)

    2016

  157. [164]

    N. Z. Koocher, L.-F. Huang, and J. M. Rondinelli, Phys. Rev. Mater. 5, 053601 (2021)

    2021

  158. [165]

    Fujishima and K

    A. Fujishima and K. Honda, Nature 238, 37 (1972)

    1972

  159. [166]

    J. K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J. R. Kitchin, T. Bligaard, and H. J´ onsson, J. Phys. Chem. B 108, 17886 (2004)

    2004

  160. [167]

    Rossmeisl, Z.-W

    J. Rossmeisl, Z.-W. Qu, H. Zhu, G.-J. Kroes, and J. Nørskov, Journal of Electroanalytical Chemistry607, 83 (2007)

    2007

  161. [168]

    Zhang, W

    L. Zhang, W. Wang, L. Zhou, and H. Xu, Small 3, 1618 (2007)

    2007

  162. [169]

    Zhang, J

    Y. Zhang, J. Yu, D. Yu, X. Zhou, and W. Lu, Rare Metals 30, 192 (2011)

    2011

  163. [170]

    Suzuki, T

    T. Suzuki, T. Hisatomi, K. Teramura, Y. Shimodaira, H. Kobayashi, and K. Domen, Phys. Chem. Chem. Phys. 14, 15475 (2012)

    2012

  164. [171]

    Jiang, J

    H.-Y. Jiang, J. Liu, K. Cheng, W. Sun, and J. Lin, J. Phys. Chem. C 117, 20029 (2013)

    2013

  165. [172]

    J. Xu, L. Li, C. Guo, Y. Zhang, and W. Meng, Applied Catalysis B: Environmental 130-131, 285 (2013)

    2013

  166. [173]

    J. Zhu, Z. Yin, D. Yang, T. Sun, H. Yu, H. E. Hoster, H. H. Hng, H. Zhang, and Q. Yan, Energy Environ. Sci. 6, 987 (2013)

    2013

  167. [174]

    Le Bahers, M

    T. Le Bahers, M. R´ erat, and P. Sautet, J. Phys. Chem. C 118, 5997 (2014)

    2014

  168. [175]

    Zheng, Y

    Y. Zheng, Y. Jiao, M. Jaroniec, and S. Z. Qiao, Angew. Chem. Int. Ed. 54, 52 (2015)

    2015

  169. [176]

    M. Qiao, J. Liu, Y. Wang, Y. Li, and Z. Chen, J. Am. Chem. Soc. 140, 12256 (2018)

    2018

  170. [177]

    H. Yang, Y. Ma, S. Zhang, H. Jin, B. Huang, and Y. Dai, J. Mater. Chem. A 7, 12060 (2019)

    2019

  171. [178]

    L. Ju, J. Shang, X. Tang, and L. Kou, J. Am. Chem. Soc. 142, 1492 (2020)

    2020

  172. [179]

    Nakada, D

    A. Nakada, D. Kato, R. Nelson, H. Takahira, M. Yabu- uchi, M. Higashi, H. Suzuki, M. Kirsanova, N. Kakudou, C. Tassel, T. Yamamoto, C. M. Brown, R. Dronskowski, A. Saeki, A. Abakumov, H. Kageyama, and R. Abe, J. Am. Chem. Soc. 143, 2491 (2021)

    2021

  173. [180]

    G. Wang, J. Chang, W. Tang, W. Xie, and Y. S. Ang, Journal of Physics D: Applied Physics 55, 293002 (2022)

    2022

  174. [181]

    C. Fu, G. Wang, Y. Huang, Y. Chen, H. Yuan, Y. S. Ang, and H. Chen, Phys. Chem. Chem. Phys. 24, 3826 (2022)

    2022

  175. [182]

    J. P. Perdew, Int. J. Quantum Chem. 28, 497 (1985)

    1985

  176. [183]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    1996

  177. [184]

    J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vy- drov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008)

    2008

  178. [185]

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)

    2003

  179. [186]

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)

    2006

  180. [187]

    J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. B 74, 073101 (2006)

    2006

  181. [188]

    Schimka, J

    L. Schimka, J. Harl, and G. Kresse, J. Chem. Phys. 134, 024116 (2011)

    2011

  182. [189]

    J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996)

    1996

  183. [190]

    A. D. Becke, J. Chem. Phys. 104, 1040 (1996)

    1996

  184. [191]

    Adamo and V

    C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999)

    1999

  185. [192]

    Ernzerhof and G

    M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)

    1999

  186. [193]

    Bernardi, J

    M. Bernardi, J. Phys.: Condens. Matter 32, 385501 (2020)

    2020

  187. [194]

    Champagne, M

    A. Champagne, M. Camarasa-G´ omez, F. Ricci, L. Kro- nik, and J. B. Neaton, Nano Lett. 24, 7033 (2024)

    2024

  188. [195]

    Chakrapani, J

    V. Chakrapani, J. C. Angus, A. B. Anderson, S. D. Wolter, B. R. Stoner, and G. U. Sumanasekera, Science 318, 1424 (2007)

    2007

  189. [196]

    Zhang, A

    X. Zhang, A. Chen, Z. Zhang, M. Jiao, and Z. Zhou, Nanoscale Adv. 1, 154 (2019)

    2019

  190. [197]

    H. Chen, J. Zhao, X. Wang, X. Chen, Z. Zhang, and M. Hua, Nanoscale 14, 5551 (2022)

    2022

  191. [198]

    D. O. Scanlon, C. W. Dunnill, J. Buckeridge, S. A. Shevlin, A. J. Logsdail, S. M. Woodley, C. R. A. Cat- low, M. J. Powell, R. G. Palgrave, I. P. Parkin, G. W. Watson, T. W. Keal, P. Sherwood, A. Walsh, and A. A. Sokol, Nature Materials 12, 798 (2013)

    2013

  192. [199]

    V. O. ¨Oz¸ celik, J. G. Azadani, C. Yang, S. J. Koester, and T. Low, Phys. Rev. B 94, 035125 (2016)

    2016

  193. [200]

    Hu and J

    W. Hu and J. Yang, J. Mater. Chem. C 5, 12289 (2017)

    2017

  194. [201]

    X. Yang, D. Singh, and R. Ahuja, Catalysts 10, 1111 (2020)

    2020

  195. [203]

    Faghaninia, J

    A. Faghaninia, J. W. Ager, and C. S. Lo, Phys. Rev. B 91, 235123 (2015)

    2015

  196. [204]

    A. M. Ganose, J. Park, A. Faghaninia, R. Woods- Robinson, K. A. Persson, and A. Jain, Nature Com- munications 12, 2222 (2021)

    2021

  197. [205]

    Zhao, Y.-H

    Y. Zhao, Y.-H. Kim, A. C. Dillon, M. J. Heben, and S. B. Zhang, Phys. Rev. Lett. 94, 155504 (2005). 18

    2005

  198. [206]

    Y.-H. Kim, Y. Zhao, A. Williamson, M. J. Heben, and S. B. Zhang, Phys. Rev. Lett. 96, 016102 (2006)

    2006

  199. [207]

    M. Yoon, S. Yang, C. Hicke, E. Wang, D. Geohegan, and Z. Zhang, Phys. Rev. Lett. 100, 206806 (2008)

    2008

  200. [208]

    O. V. Pupysheva, A. A. Farajian, and B. I. Yakobson, Nano Lett. 8, 767 (2008)

    2008

  201. [209]

    Q. Wang, Q. Sun, P. Jena, and Y. Kawazoe, J. Chem. Theory Comput. 5, 374 (2009)

    2009

  202. [210]

    Q. Sun, Q. Wang, and P. Jena, Appl. Phys. Lett. 94, 013111 (2009)

    2009

  203. [211]

    Durbin, N

    D. Durbin, N. Allan, and C. Malardier-Jugroot, Inter- national Journal of Hydrogen Energy 41, 13116 (2016)

    2016

  204. [212]

    Sankar De, J

    D. Sankar De, J. A. Flores-Livas, S. Saha, L. Genovese, and S. Goedecker, Carbon 129, 847 (2018)

    2018

  205. [213]

    Y. Ren, Y. Lu, and D. Zhang, J. Phys. Chem. Lett. 14, 11051 (2023)

    2023

  206. [214]

    J. Guan, J. Wu, D. Jiang, X. Zhu, R. Guan, X. Lei, P. Du, H. Zeng, and S. Yang, International Journal of Hydrogen Energy 43, 8698 (2018)

    2018

  207. [215]

    Kayley and B

    D. Kayley and B. Peng, Computational Materials Today 6, 100030 (2025)

    2025

  208. [216]

    Peng and M

    B. Peng and M. Pizzochero, arXiv: , 2504.07790 (2025)

    2025 arXiv

  209. [217]

    X. Wang, Y. Ren, S. Qiu, F. Zhang, X. Li, J. Gao, W. Gao, and J. Zhao, npj Computational Materials 11, 5 (2025)

    2025

  210. [218]

    De´ ak, B

    P. De´ ak, B. Aradi, and T. Frauenheim, J. Phys. Chem. C 115, 3443 (2011)

    2011

  211. [219]

    Pfeifer, P

    V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Br¨ otz, P. Reckers, T. Mayer, S. R¨ uhle, A. Za- ban, I. Mora Ser´ o, J. Bisquert, W. Jaegermann, and A. Klein, J. Phys. Chem. Lett. 4, 4182 (2013)

    2013

  212. [220]

    M.-G. Ju, G. Sun, J. Wang, Q. Meng, and W. Liang, ACS Appl. Mater. Interfaces 6, 12885 (2014)

    2014

  213. [221]

    Mi and Y

    Y. Mi and Y. Weng, Sci. Rep. 5, 11482 (2015)

    2015

  214. [222]

    Zhang, M

    D. Zhang, M. Yang, and S. Dong, Phys. Chem. Chem. Phys. 17, 29079 (2015)

    2015

  215. [223]

    De´ ak, J

    P. De´ ak, J. Kullgren, B. Aradi, T. Frauenheim, and L. Kavan, Electrochimica Acta 199, 27 (2016)

    2016

  216. [224]

    Chiodo, J

    L. Chiodo, J. M. Garc´ ıa-Lastra, A. Iacomino, S. Os- sicini, J. Zhao, H. Petek, and A. Rubio, Phys. Rev. B 82, 045207 (2010)

    2010

  217. [225]

    B. Li, S. Wu, and X. Gao, Nanotechnology Reviews 9, 1080 (2020)

    2020

  218. [226]

    Danilovic, R

    N. Danilovic, R. Subbaraman, D. Strmcnik, K.-C. Chang, A. P. Paulikas, V. R. Stamenkovic, and N. M. Markovic, Angew. Chem. Int. Ed. 51, 12495 (2012)

    2012

  219. [227]

    E. L. Shirley and S. G. Louie, Phys. Rev. Lett. 71, 133 (1993)

    1993

  220. [228]

    E. L. Shirley, L. X. Benedict, and S. G. Louie, Phys. Rev. B 54, 10970 (1996)

    1996

  221. [229]

    J. H. Weaver, J. L. Martins, T. Komeda, Y. Chen, T. R. Ohno, G. H. Kroll, N. Troullier, R. E. Haufler, and R. E. Smalley, Phys. Rev. Lett. 66, 1741 (1991)

    1991

  222. [230]

    R. W. Lof, M. A. van Veenendaal, B. Koopmans, H. T. Jonkman, and G. A. Sawatzky, Phys. Rev. Lett. 68, 3924 (1992)

    1992

  223. [231]

    R. Lof, M. van Veenendaal, H. Jonkman, and G. Sawatzky, Journal of Electron Spectroscopy and Re- lated Phenomena 72, 83 (1995)

    1995

  224. [232]

    Schwedhelm, L

    R. Schwedhelm, L. Kipp, A. Dallmeyer, and M. Ski- bowski, Phys. Rev. B 58, 13176 (1998)

    1998

  225. [233]

    Y. Xie, B. Peng, I. Bravi´ c, Y. Yu, Y. Dong, R. Liang, Q. Ou, B. Monserrat, and S. Zhang, Adv. Sci. 7, 2001698 (2020)

    2020

  226. [234]

    B. Peng, D. Bennett, I. Bravi´ c, and B. Monserrat, Phys. Rev. Mater. 6, L082401 (2022)

    2022

  227. [235]

    Ehrenfreund and B

    P. Ehrenfreund and B. Foing, Advances in Space Re- search 19, 1033 (1997)

    1997

  228. [236]

    J. Cami, J. Bernard-Salas, E. Peeters, and S. E. Malek, Science 329, 1180 (2010)

    2010

  229. [237]

    Woods, Nature Astronomy 4, 299 (2020)

    P. Woods, Nature Astronomy 4, 299 (2020)

    2020

  230. [238]

    Nakada, M

    K. Nakada, M. Fujita, G. Dresselhaus, and M. S. Dres- selhaus, Phys. Rev. B 54, 17954 (1996)

    1996

  231. [239]

    O. V. Yazyev, Acc. Chem. Res. 46, 2319 (2013)

    2013

  232. [240]

    Z. Chen, A. Narita, and K. M¨ ullen, Adv. Mater. 32, 2001893 (2020)

    2020

  233. [241]

    H. Wang, H. S. Wang, C. Ma, L. Chen, C. Jiang, C. Chen, X. Xie, A.-P. Li, and X. Wang, Nature Re- views Physics 3, 791 (2021)

    2021

  234. [242]

    Y.-W. Son, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 97, 216803 (2006)

    2006

  235. [243]

    Y.-C. Chen, T. Cao, C. Chen, Z. Pedramrazi, D. Haberer, D. G. de Oteyza, F. R. Fischer, S. G. Louie, and M. F. Crommie, Nature Nanotechnology 10, 156 (2015)

    2015

  236. [244]

    G. D. Nguyen, H.-Z. Tsai, A. A. Omrani, T. Marangoni, M. Wu, D. J. Rizzo, G. F. Rodgers, R. R. Cloke, R. A. Durr, Y. Sakai, F. Liou, A. S. Aikawa, J. R. Che- likowsky, S. G. Louie, F. R. Fischer, and M. F. Crom- mie, Nature Nanotechnology 12, 1077 (2017)

    2017

  237. [245]

    ˇCer¸ neviˇ cs, O

    K. ˇCer¸ neviˇ cs, O. V. Yazyev, and M. Pizzochero, Phys. Rev. B 102, 201406 (2020)

    2020

  238. [246]

    Raza and E

    H. Raza and E. C. Kan, Phys. Rev. B77, 245434 (2008)

    2008

  239. [247]

    Pizzochero, N

    M. Pizzochero, N. V. Tepliakov, A. A. Mostofi, and E. Kaxiras, Nano Lett. 21, 9332 (2021)

    2021

  240. [248]

    Y.-W. Son, M. L. Cohen, and S. G. Louie, Nature 444, 347 (2006)

    2006

  241. [249]

    Pizzochero and E

    M. Pizzochero and E. Kaxiras, Nano Lett. 22, 1922 (2022)

    2022

  242. [250]

    O. V. Yazyev, Rep. Prog. Phys. 73, 056501 (2010)

    2010

  243. [251]

    R. Ma, N. V. Tepliakov, A. A. Mostofi, and M. Piz- zochero, J. Phys. Chem. Lett. 16, 1680 (2025)

    2025

  244. [252]

    Gr¨ oning, S

    O. Gr¨ oning, S. Wang, X. Yao, C. A. Pignedoli, G. Borin Barin, C. Daniels, A. Cupo, V. Meunier, X. Feng, A. Narita, K. M¨ ullen, P. Ruffieux, and R. Fasel, Nature 560, 209 (2018)

    2018

  245. [253]

    D. J. Rizzo, G. Veber, T. Cao, C. Bronner, T. Chen, F. Zhao, H. Rodriguez, S. G. Louie, M. F. Crommie, and F. R. Fischer, Nature 560, 204 (2018)

    2018

  246. [254]

    N. V. Tepliakov, J. Lischner, E. Kaxiras, A. A. Mostofi, and M. Pizzochero, Phys. Rev. Lett. 130, 026401 (2023)

    2023

  247. [255]

    Y. Tong, H. Liu, S. Dai, and D.-e. Jiang, Nano Lett. 23, 7470 (2023)

    2023

  248. [256]

    Y. Tong, H. Liu, S. M. Mahurin, S. Dai, and D.-e. Jiang, Computational Materials Today 4, 100013 (2024)

    2024

  249. [257]

    K.-Q. Lin, C. S. Ong, S. Bange, P. E. Faria Junior, B. Peng, J. D. Ziegler, J. Zipfel, C. B¨ auml, N. Paradiso, K. Watanabe, T. Taniguchi, C. Strunk, B. Monserrat, J. Fabian, A. Chernikov, D. Y. Qiu, S. G. Louie, and J. M. Lupton, Nature Communications 12, 5500 (2021)

    2021

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