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Density Functional Tight-Binding Captures Plasmon-Driven H$_2$ Dissociation on Al Nanocrystals

T0 review · 3 major / 5 minor · reviewed 2026-08-08 · deepseek-v4-flash

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Pith's one-line read Aluminum nanocrystal plasmons generate hot electrons that split H2 within tens of femtoseconds, at laser thresholds below gold and comparable to silver.

desk verdict A competent extension of RT-TDDFTB to Al nanocrystals with interesting size/geometry trends, but the hot-electron causality claim needs a direct-field control before it is fully established. read the letter →

arxiv 2502.07094 v1 pith:6SFHZ22R submitted 2025-02-10 cond-mat.mes-hall

Nikhil S. Chellam , George C. Schatz This is my paper · ORCID
classification cond-mat.mes-hall
keywords plasmon-drivenphotocatalysisaluminumnanocrystalsdensityfunctionaltight-bindinghotelectrontransferhydrogendissociationlocalizedsurfaceplasmonresonancereal-timedynamicsfemtosecondlaserpulses
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 paper argues that a semiempirical tight-binding method can capture the quantum electron dynamics behind plasmon-driven photocatalysis on aluminum nanocrystals, a regime usually too costly for first-principles methods. Using real-time density functional tight-binding, it shows that the UV plasmon of small Al octahedra and cubes generates hot electrons that break the H$_2$ bond within tens of femtoseconds, at laser intensities comparable to silver and far below gold. If correct, the result offers a computationally affordable route to studying hot-carrier chemistry on multi-nanometer particles and strengthens the case for aluminum, the most abundant metal in Earth's crust, as a practical plasmonic photocatalyst.

What carries the argument

The engine of the argument is real-time time-dependent density functional tight-binding (RT-TDDFTB), a semiempirical electronic-structure method in which the one-electron density matrix $\rho$ is propagated by the Liouville–von Neumann equation with a nonadiabatic coupling matrix $D$ that lets nuclear motion drive electronic transitions, plus an external dipole potential $V_{\mathrm{ext}} = -\boldsymbol{\mu}\cdot E(t)$ that couples the field to the induced charge. The matsci-0-3 Slater–Koster parameter set supplies the Al–H interactions, and the dissociation observable is the H–H distance crossing 3 Å, judged over at least ten Maxwell–Boltzmann-sampled nuclear trajectories per laser intensity. This machinery yields both ground-state absorption spectra, via a small delta-kick of the density matrix, and femtosecond photodissociation trajectories under 25 fs Gaussian pulses at the particle's resonant energy.

What would settle it

Include electron-electron and electron-phonon relaxation in the same RT-TDDFTB scheme, for instance through a stochastic or two-temperature coupling, and recompute dissociation statistics for Al$_{344}$H$_2$ at the claimed threshold of $2.12\times10^{12}$ W/cm$^2$; if the dissociation probability falls to zero, the central claim collapses. An experimental counterpart would be single-particle threshold measurements on 3-5 nm Al nanocrystals with ~25 fs pulses tuned to the plasmon resonance, compared with the predicted intensity scale.

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Extended reading notes

Core claim

The paper reports that aluminum nanocrystals with octahedral and cubic shapes, spanning about 0.5 to 4.5 nm, sustain size-dependent UV localized surface plasmon resonances, and that exciting the dipolar plasmon produces hot electrons which transfer to a nearby H$_2$ molecule and break its bond within roughly 25 fs. For the octahedral Al$_{344}$H$_2$ system the threshold intensity is $2.12\times10^{12}$ W/cm$^2$, comparable to silver and well below gold, while exciting aluminum's localized interband transition requires about an order of magnitude higher intensity. The threshold decreases with particle size along power laws, the smallest clusters behave excitonically rather than plasmonically, and the transient electron distribution reaches effective temperatures near 37,000 K before settling around 33,000 K over the simulated 50 fs. These simulations are offered as evidence that density functional tight-binding can describe plasmon-driven chemistry at length and time scales beyond current first-principles methods.

Load-bearing premise

The load-bearing premise is that omitting electron-electron and electron-phonon scattering, together with a fixed aluminum lattice and a single H$_2$ molecule, leaves the qualitative dissociation picture intact even though those choices keep the simulated hot-electron population hotter than a real metal's would be over the 50 fs window.

Editorial extensions

If this is right

  • Dissociation threshold intensity falls with particle size for both octahedra and cubes, following power laws $I_{\mathrm{thresh}} = \alpha d^{\beta}$, so larger aluminum nanocrystals should drive H$_2$ dissociation at lower laser fluence.
  • Extrapolating the octahedral trend to 100 nm predicts a threshold near $1.45\times10^{9}$ W/cm$^2$, roughly four orders of magnitude below the small-particle values computed here.
  • Exciting the dipolar plasmon is markedly more efficient than exciting aluminum's localized interband transition, which requires about $6\times10^{13}$ W/cm$^2$ and does not improve with particle size.
  • Particles below roughly 20 atoms have an excitonic rather than plasmonic primary absorption peak, and they break the size-scaling trend in dissociation threshold.
  • In dissociative trajectories, net electron transfer to H$_2$ occurs within the first ~12 fs, followed by reversal that leaves a hydride bound to the positively charged cluster.

Reading between the lines

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

  • The simulations omit electron-electron and electron-phonon scattering, so at the end of the 50 fs window the metal is hotter than a real nanocrystal would be; the quantitative thresholds are therefore more plausibly lower bounds, and including relaxation should raise them.
  • Because the paper studies only one H$_2$ molecule per particle, an untested corollary is that multiple adsorbates or particle aggregates would let hot carriers interact collectively with the reactant ensemble, potentially lowering the intensity needed for a given dissociation yield.
  • The predicted step structure in the transient electron energy distribution, spaced by integer multiples of the driving photon energy, is a spectroscopic fingerprint: time-resolved photoemission from small Al particles resonantly driven near 5 eV should show such steps if the mechanism is right.
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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 / 5 minor

Summary. The manuscript reports real-time time-dependent density functional tight-binding (RT-TDDFTB) simulations, using the DFTB+ package with the matsci-0-3 parameter set, of aluminum nanocrystals of octahedral and cubic shapes with sizes from roughly 0.5 to 4.5 nm. The first part computes absorption spectra and classifies the resonances as excitonic or plasmonic, finding size-dependent UV plasmon resonances and geometry-dependent mode structure, including corner-hybridized modes in cubes. The second part simulates laser-driven H2 dissociation with the H2 molecule placed 2 Å from the particle, using Ehrenfest dynamics for H2 only, and reports intensity thresholds as a function of particle size, electronic temperatures, electron-transfer dynamics, and a comparison between plasmon and interband excitation. The main claims are that hot electrons produced by plasmon excitation can dissociate H2 within tens of femtoseconds, that the threshold intensity is comparable to Ag and significantly lower than Au, and that the dipolar plasmon is more efficient than the interband transition at these sizes.

Significance. If the central mechanistic claim is established, the paper would be a valuable demonstration that RT-TDDFTB with an open, publicly available parameter set can access plasmonic photocatalysis on multi-nanometer particles, a size and time regime beyond typical TDDFT. The work has clear strengths: the absorption spectra are checked against linear-response calculations; dissociation probabilities are computed from ensemble trajectories sampled from a Maxwell-Boltzmann distribution; and the power-law size scaling and the plasmon-versus-interband comparison are concrete, reproducible predictions. The main risk is that the mechanistic attribution of dissociation to hot electrons is not supported by a control calculation, because the laser field in Eq. (2) acts directly on the H2 atoms as well as on the Al particle.

major comments (3)
  1. [Real-Time Dynamics and Eq. (2)] The central attribution of H2 dissociation to hot electrons is not controlled against direct laser excitation of H2. In Eq. (2), the external potential V_ext^A = -Delta_q_A R_A . E(t) is evaluated for every atom, including the two H atoms, and the pulse in Eq. (7) is deliberately polarized along the H-H bond. The field can therefore act directly on the H2 molecule, driving vibrational or electronic excitation in exactly the same time window as the plasmon-excited Al particle. The electron-transfer diagnostics in Figs. 4 and 5 demonstrate correlation with pulse time and intensity, but a direct field-H2 pathway would show the same correlations. The paper rules out photothermal effects but never reports a control with the field-H2 coupling switched off, for example by setting V_ext=0 on the H2 atoms while retaining the field on Al. Without such a control, the statement that hot electrons generated through plasmon excitation overcome the H-H bond is not established.
  2. [Calculation of Absorption Spectra / Eq. (5)] The 5 fs Fourier damping time used in Eq. (5) is an input to every absorption spectrum and therefore determines the resonance frequency omega0 used to drive the dissociation pulse in Eq. (7). No sensitivity analysis is presented, and the authors note that this value is larger than values used in prior calculations for spherical and icosahedral Al particles. Because a change in the damping time shifts the apparent resonance and hence the driving frequency and the reported thresholds, the paper should show that the spectra, Eres, and dissociation thresholds are stable over a plausible range of damping times (for example 1-10 fs) or provide a physical justification for the specific value beyond empirical spectral smoothing.
  3. [Calculation of H2 Dissociation Trajectories and Fig. 5] The absence of electron-electron and electron-phonon scattering is acknowledged in the text but its effect on the central threshold comparison is not quantified. With a 25 fs pulse and 50 fs propagation, Fig. 5c shows an electronic temperature of roughly 33,000 K at 50 fs, meaning the metal electron distribution is still artificially hot at the end of the simulation. This is expected to lower the apparent dissociation threshold relative to a physical Al particle in which hot carriers relax on 100 fs to 1 ps time scales. Since the abstract and conclusions compare Ithresh for Al with Ag and Au and extrapolate to 100 nm particles, the paper should either estimate the direction and magnitude of this relaxation correction or soften the quantitative claims about absolute thresholds.
minor comments (5)
  1. [Theoretical Methods, Real-Time Dynamics] The phrase 'vide infra).' contains a stray closing parenthesis, and the sentence 'the highest angular momentum states in the basis set involves d orbitals' has a subject-verb agreement error that should be corrected.
  2. [Eq. (1)] The dissipation term in Eq. (1) is not fully specified: D is introduced as the nonadiabatic coupling matrix, but the meaning of the adjoint D^dag and the sign convention in the second term should be stated explicitly for readers unfamiliar with the DFTB+ implementation.
  3. [Fig. 3] The figure caption refers to 'y1 axis' and 'y2 axis'; these should be labeled as the left and right axes, or defined explicitly, to avoid confusion with two different ordinate scales.
  4. [Fig. 4 and accompanying text] The symbol 'H-' is used to denote a hydride species, but this is never defined; the sentence 'lead to H- on the surface' is ambiguous without an explicit statement that this is anionic hydrogen bound to the Al surface.
  5. [Table 1] The power-law fit parameters in Table 1 are reported without uncertainties or goodness-of-fit values; since the small-particle points are excluded from the fits and the number of points is small, reporting R^2 or standard errors would make the size-scaling claim easier to evaluate.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: RT-TDDFTB dissociation thresholds and hot-electron signatures are emergent outputs of the forward dynamics, not re-inserted inputs.

full rationale

The paper's derivation chain is a forward simulation. The density matrix is propagated by Eq. 1, the external field couples through Eq. 2 with the dipole approximation, and Eq. 7 fixes the pulse shape and frequency at each particle's computed resonance. The matsci-0-3 Slater-Koster parameters are pretabulated general-purpose DFTB parameters and are not fitted to H2 dissociation on Al nanocrystals; the thresholds, electron temperatures, EHP distributions, and charge-transfer traces are all outputs of the propagated trajectories rather than fitted inputs. The comparison with Ag and Au in Fig. 6 is made against previous independent simulations (ref 38) using the same method, so it is an inter-simulation benchmark, not a self-definitional fit. Self-citations (refs 24, 38, 73) provide methodological precedent and caveats, but the central mechanistic claim rests on in-simulation diagnostics: charge transfer to H2 near 12 fs (Fig. 4) and the evolution of electron-hole pair distributions (Fig. 5). Those are not defined in terms of the conclusion. A real weakness is the absence of a control that removes the direct field-H2 coupling in Eq. 2 while retaining Al excitation; that is a confound for the hot-electron attribution, but it is a correctness concern, not a circular reduction, because Eq. 2 does not make the dissociation outcome equal to an input by construction.

Assumptions & free parameters 7 free parameters · 6 assumptions · 0 invented entities

The central results rest on a semiempirical Hamiltonian, a frozen Al lattice, and suppression of electron-electron and electron-phonon scattering. The main manually chosen inputs are the damping time, pulse duration, initial H2 distance, dissociation cutoff, and trajectory count. No new particles or forces are postulated.

free parameters (7)
  • Fourier-transform damping time = 5 fs
    Chosen for the absorption spectra; the authors note it is 'slightly larger' than prior values for spherical and icosahedral Al, but no sensitivity analysis is provided. It affects linewidths and relative peak intensities.
  • Laser pulse duration = 25 fs
    Used for all dissociation trajectories; threshold intensities are expected to depend on pulse duration, as the authors acknowledge when discussing the gap with experimental continuous-wave values.
  • Initial H2 distance from particle = 2 angstrom
    The H2 molecule is placed vertically 2 A from the vertex or face; the outcome depends on this distance.
  • Dissociation cutoff = 3 A H-H
    A trajectory is counted as dissociative if the H-H distance exceeds 3 A; this threshold defines the reported dissociation probabilities.
  • Gaussian binning width = 1.3 A
    Used in probability estimation, centered at 3 A; affects the dissociation probability curves.
  • Number of trajectories per intensity = at least 10
    The threshold is defined as the E0 below which no dissociation events occurred; with 10 trajectories the statistical uncertainty is substantial and no error bars are reported.
  • Power-law fit parameters for threshold versus size = octahedra alpha=1.92e13, beta=-2.06; cubes alpha=5.87e12, beta=-1.17
    Fit to computed thresholds; no uncertainties are provided, and the extrapolation to 100 nm (1.45e9 W/cm2) relies on this fit.
assumptions (6)
  • domain assumption The matsci-0-3 DFTB parameter set accurately describes Al electronic structure and Al-H interactions.
    All results depend on this parameterization; the paper provides no independent validation for H2 dissociation on Al.
  • domain assumption H2 dissociation can be described by Ehrenfest dynamics with derivative coupling, without electron-electron or electron-phonon scattering in the metal.
    This is the core modeling choice; the authors flag the missing relaxation channels.
  • domain assumption Al nanocrystals can be represented by bare bulk-truncated octahedra and cubes with fixed nuclear positions.
    The authors acknowledge these sizes are 'thermodynamically unfavorable' and disable Al nuclear dynamics; real clusters may reconstruct or oxidize.
  • domain assumption The electric dipole approximation for the external field and the Mulliken charge model are adequate.
    Standard for small particles, but it omits higher multipole field coupling and relies on a charge-partitioning scheme.
  • domain assumption A 50 fs simulation window with at least 10 trajectories per intensity is sufficient to determine dissociation thresholds.
    The threshold is defined by absence of dissociation in a finite sample; results may change with more trajectories or longer times.
  • ad hoc to paper The 5 fs Fourier damping time accounts for finite plasmon lifetime.
    The value is chosen, not derived, and is said to be larger than prior values.

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Cite this review

Pith. "Pith review of Density Functional Tight-Binding Captures Plasmon-Driven H$_2$ Dissociation on Al Nanocrystals." pith.science (2026). https://pith.science/paper/6SFHZ22R

@misc{pith2026250207094,
  author       = {Pith},
  title        = {Pith review of: Density Functional Tight-Binding Captures Plasmon-Driven H$_2$ Dissociation on Al Nanocrystals},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/6SFHZ22R}},
  note         = {Machine review of arXiv:2502.07094}
}
read the original abstract

Aluminum nanocrystals offer a promising platform for plasmonic photocatalysis, yet a detailed understanding of their electron dynamics and consequent photocatalytic performance has been challenging thus far due to computational limitations. Here, we employ density functional tight-binding methods (DFTB) to investigate the optical properties and H<sub>2</sub> dissociation dynamics of Al nanocrystals with varying sizes and geometries. Our real-time simulations reveal that Al's unique free-electron nature enables efficient light-matter interactions and rapid electronic thermalization. Cubic and octahedral nanocrystals ranging from 0.5 to 4.5 nm exhibit size-dependent plasmon resonances in the UV, with distinct spectral features arising from the particle geometry and electronic structure. By simulating H<sub>2</sub> dissociation near Al nanocrystals, we demonstrate that hot electrons generated through plasmon excitation can overcome the molecule's strong chemical bond within tens of femtoseconds. The laser intensity threshold is comparable to previous reports for Ag nanocrystals, though significantly lower than that of Au. Notably, the dipolar plasmon mode demonstrates higher efficiency for this reaction than the localized interband transition for particles at these sizes. Taken together, this work provides mechanistic insights into plasmon-driven catalysis and showcases DFTB's capability to study quantum plasmonics at unprecedented length and time scales.

Figures

Figures reproduced from arXiv: 2502.07094 by the authors.

Figure 1
Figure 1. Octahedral Al nanocrystals have LSPRs in the UV. [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Cubic Al nanocrystals display more complex resonant modes. [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Configurational sampling from the Maxwell-Boltzmann distribu [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (3 more)
Figure 4
Figure 4. Figure 4: Electron transfer occurs midway through the pulsed interaction. [PITH_FULL_IMAGE:figures/full_fig_p006_4.png]
Figure 5
Figure 5. Figure 5: Aluminum rapidly thermalizes. (a) Transient electron energy dis￾tributions, calculated from the difference in orbital occupations relative to t = 0 fs. (b) Quasilogarithmic representation of energy distributions where ϕ[E, t] = − ln(1/f(E, t) − 1) and f(E, t) is the el…
Figure 7
Figure 7. Figure 7: Interband excitation for small Al particles is less efficient in cat [PITH_FULL_IMAGE:figures/full_fig_p007_7.png]

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Works this paper leans on

72 extracted references · 68 canonical work pages

  1. [1]

    H.; Zhao, J.; Schatz, G

    Chan, G. H.; Zhao, J.; Schatz, G. C.; Van Duyne, R. P. Localized Surface Plasmon Resonance Spectroscopy of Triangular Aluminum Nanoparticles. The Journal of Physical Chemistry C 2008, 112, 13958--13963, doi: 10.1021/jp804088z

    work page doi:10.1021/jp804088z 2008

  2. [2]

    Gérard, D.; Gray, S. K. Aluminium plasmonics. Journal of Physics D: Applied Physics 2014, 48, 184001

    work page 2014

  3. [3]

    W.; King, N

    Knight, M. W.; King, N. S.; Liu, L.; Everitt, H. O.; Nordlander, P.; Halas, N. J. Aluminum for Plasmonics. ACS Nano 2014, 8, 834--840, doi: 10.1021/nn405495q

    doi:10.1021/nn405495q 2014

  4. [4]

    B.; Schatz, G

    Ross, M. B.; Schatz, G. C. Radiative effects in plasmonic aluminum and silver nanospheres and nanorods. Journal of Physics D: Applied Physics 2014, 48, 184004

    work page 2014

  5. [5]

    L.; Coronado, E.; Zhao, L

    Kelly, K. L.; Coronado, E.; Zhao, L. L.; Schatz, G. C. The Optical Properties of Metal Nanoparticles: The Influence of Size, Shape, and Dielectric Environment. The Journal of Physical Chemistry B 2003, 107, 668--677, doi: 10.1021/jp026731y

    doi:10.1021/jp026731y 2003

  6. [6]

    E.; Park, S.; Shuford, K

    Millstone, J. E.; Park, S.; Shuford, K. L.; Qin, L.; Schatz, G. C.; Mirkin, C. A. Observation of a Quadrupole Plasmon Mode for a Colloidal Solution of Gold Nanoprisms. Journal of the American Chemical Society 2005, 127, 5312--5313, doi: 10.1021/ja043245a

    work page doi:10.1021/ja043245a 2005

  7. [7]

    J.; Schlather, A

    McClain, M. J.; Schlather, A. E.; Ringe, E.; King, N. S.; Liu, L.; Manjavacas, A.; Knight, M. W.; Kumar, I.; Whitmire, K. H.; Everitt, H. O.; Nordlander, P.; Halas, N. J. Aluminum Nanocrystals. Nano Letters 2015, 15, 2751--2755, doi: 10.1021/acs.nanolett.5b00614

    work page doi:10.1021/acs.nanolett.5b00614 2015

  8. [8]

    G.; Freire-Fernández, F.; Khorasani, S.; Bourgeois, M

    Juarez, X. G.; Freire-Fernández, F.; Khorasani, S.; Bourgeois, M. R.; Wang, Y.; Masiello, D. J.; Schatz, G. C.; Odom, T. W. Chiral Optical Properties of Plasmonic Kagome Lattices. ACS Photonics 2024, 11, 673--681, doi: 10.1021/acsphotonics.3c01518

    work page doi:10.1021/acsphotonics.3c01518 2024

Show all 72 references
  1. [9]

    D.; Schatz, G

    Freire-Fernandez, F.; Reese, T.; Rhee, D.; Guan, J.; Li, R.; Schaller, R. D.; Schatz, G. C.; Odom, T. W. Quasi-Random Multimetallic Nanoparticle Arrays. ACS Nano 2023, 17, 21905--21911, doi: 10.1021/acsnano.3c08247

    2023 doi

  2. [10]

    F.; Zhao, H.; Zhou, L.; Zhang, C.; Robatjazi, H.; Martirez, J

    Swearer, D. F.; Zhao, H.; Zhou, L.; Zhang, C.; Robatjazi, H.; Martirez, J. M. P.; Krauter, C. M.; Yazdi, S.; McClain, M. J.; Ringe, E.; Carter, E. A.; Nordlander, P.; Halas, N. J. Heterometallic antenna--reactor complexes for photocatalysis. Proceedings of the National Academy...

    2016

  3. [11]

    3D self-assembly of aluminium nanoparticles for plasmon-enhanced solar desalination

    Zhou, L.; Tan, Y.; Wang, J.; Xu, W.; Yuan, Y.; Cai, W.; Zhu, S.; Zhu, J. 3D self-assembly of aluminium nanoparticles for plasmon-enhanced solar desalination. Nature Photonics 2016, 10, 393--398

    2016

  4. [12]

    M.; Sundararaman, R.; Narang, P.; Goddard, I., William A.; Atwater, H

    Brown, A. M.; Sundararaman, R.; Narang, P.; Goddard, I., William A.; Atwater, H. A. Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry. ACS Nano 2016, 10, 957--966, doi: 10.1021/acsnano.5b06199

    2016 doi

  5. [13]

    J.; Nordlander, P.; Cortes, E

    Stefancu, A.; Halas, N. J.; Nordlander, P.; Cortes, E. Electronic excitations at the plasmon–molecule interface. Nature Physics 2024, 20, 1065--1077

    2024

  6. [14]

    L.; Halas, N

    Brongersma, M. L.; Halas, N. J.; Nordlander, P. Plasmon-induced hot carrier science and technology. Nature Nanotechnology 2015, 10, 25--34

    2015

  7. [15]

    P.; Kuisma, M.; Erhart, P

    Fojt, J.; Rossi, T. P.; Kuisma, M.; Erhart, P. Hot-Carrier Transfer across a Nanoparticle–Molecule Junction: The Importance of Orbital Hybridization and Level Alignment. Nano Letters 2022, 22, 8786--8792, doi: 10.1021/acs.nanolett.2c02327

    2022 doi

  8. [16]

    Mechanism of Charge Transfer from Plasmonic Nanostructures to Chemically Attached Materials

    Boerigter, C.; Aslam, U.; Linic, S. Mechanism of Charge Transfer from Plasmonic Nanostructures to Chemically Attached Materials. ACS Nano 2016, 10, 6108--6115, doi: 10.1021/acsnano.6b01846

    2016 doi

  9. [17]

    Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover

    Vanzan, M.; Gil, G.; Castaldo, D.; Nordlander, P.; Corni, S. Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover. Nano Letters 2023, 23, 2719--2725, doi: 10.1021/acs.nanolett.3c00013

    2023 doi

  10. [18]

    Visible-light-enhanced catalytic oxidation reactions on plasmonic silver nanostructures

    Christopher, P.; Xin, H.; Linic, S. Visible-light-enhanced catalytic oxidation reactions on plasmonic silver nanostructures. Nature Chemistry 2011, 3, 467--472

    2011

  11. [19]

    Photochemical transformations on plasmonic metal nanoparticles

    Linic, S.; Aslam, U.; Boerigter, C.; Morabito, M. Photochemical transformations on plasmonic metal nanoparticles. Nature Materials 2015, 14, 567--576

    2015

  12. [20]

    V.; Cheng, J.; Lassiter, J

    Mukherjee, S.; Libisch, F.; Large, N.; Neumann, O.; Brown, L. V.; Cheng, J.; Lassiter, J. B.; Carter, E. A.; Nordlander, P.; Halas, N. J. Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au. Nano Letters 2013, 13, 240--247, doi: 10.1021/nl303940z

    2013 doi

  13. [21]

    Single-Molecule Study of a Plasmon-Induced Reaction for a Strongly Chemisorbed Molecule

    Kazuma, E.; Lee, M.; Jung, J.; Trenary, M.; Kim, Y. Single-Molecule Study of a Plasmon-Induced Reaction for a Strongly Chemisorbed Molecule. Angewandte Chemie International Edition 2020, 59, 7960--7966

    2020

  14. [22]

    F.; Zhang, C.; Robatjazi, H.; Zhao, H.; Henderson, L.; Dong, L.; Christopher, P.; Carter, E

    Zhou, L.; Swearer, D. F.; Zhang, C.; Robatjazi, H.; Zhao, H.; Henderson, L.; Dong, L.; Christopher, P.; Carter, E. A.; Nordlander, P.; Halas, N. J. Quantifying hot carrier and thermal contributions in plasmonic photocatalysis. Science 2018, 362, 69--72

    2018

  15. [23]

    J.; Lou, M.; Li, K.; Finzel, J

    Seemala, B.; Therrien, A. J.; Lou, M.; Li, K.; Finzel, J. P.; Qi, J.; Nordlander, P.; Christopher, P. Plasmon-Mediated Catalytic O2 Dissociation on Ag Nanostructures: Hot Electrons or Near Fields? ACS Energy Letters 2019, 4, 1803--1809, doi: 10.1021/acsenergylett.9b00990

    2019 doi

  16. [24]

    C.; Zhang, Y.; Guo, H

    Wu, Q.; Zhou, L.; Schatz, G. C.; Zhang, Y.; Guo, H. Mechanistic Insights into Photocatalyzed H2 Dissociation on Au Clusters. Journal of the American Chemical Society 2020, 142, 13090--13101, doi: 10.1021/jacs.0c04491

    2020 doi

  17. [25]

    D.; Moskovits, M

    Lee, J.; Mubeen, S.; Ji, X.; Stucky, G. D.; Moskovits, M. Plasmonic Photoanodes for Solar Water Splitting with Visible Light. Nano Letters 2012, 12, 5014--5019, doi: 10.1021/nl302796f

    2012 doi

  18. [26]

    R.; Farr, C.; Zhang, M.; Swearer, D

    Bayles, A.; Tian, S.; Zhou, J.; Yuan, L.; Yuan, Y.; Jacobson, C. R.; Farr, C.; Zhang, M.; Swearer, D. F.; Solti, D.; Lou, M.; Everitt, H. O.; Nordlander, P.; Halas, N. J. Al@TiO2 Core–Shell Nanoparticles for Plasmonic Photocatalysis. ACS Nano 2022, 16, 5839--5850, doi: 10.1021...

    2022 doi

  19. [27]

    L.; Zhou, L.; Naidu, G

    Lou, M.; Bao, J. L.; Zhou, L.; Naidu, G. N.; Robatjazi, H.; Bayles, A. I.; Everitt, H. O.; Nordlander, P.; Carter, E. A.; Halas, N. J. Direct H2S Decomposition by Plasmonic Photocatalysis: Efficient Remediation plus Sustainable Hydrogen Production. ACS Energy Letters 2022, 7, ...

    2022 doi

  20. [28]

    L.; Zhou, J.; Bayles, A.; Yuan, L.; Lou, M.; Lou, M.; Khatiwada, S.; Carter, E

    Yuan, Y.; Zhou, L.; Robatjazi, H.; Bao, J. L.; Zhou, J.; Bayles, A.; Yuan, L.; Lou, M.; Lou, M.; Khatiwada, S.; Carter, E. A.; Nordlander, P.; Halas, N. J. Earth-abundant photocatalyst for H<sub>2</sub> generation from NH<sub>3</sub> with light-emitting diode illumination. Sci...

    2022

  21. [29]

    M.; Li, S.; Schatz, G

    Aikens, C. M.; Li, S.; Schatz, G. C. From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Ag n ( n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters. The Journal of Physical Chemistry C 2008, 112, 11272--11279, doi: 10.1021/jp802707r

    2008 doi

  22. [30]

    J.; Manjavacas, A.; Krauter, C

    Zhou, L.; Zhang, C.; McClain, M. J.; Manjavacas, A.; Krauter, C. M.; Tian, S.; Berg, F.; Everitt, H. O.; Carter, E. A.; Nordlander, P.; Halas, N. J. Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation. Nano Letters 2016, 16, 1478--1484, doi: 10.1021/ac...

    2016 doi

  23. [31]

    Modeling the Photo-Absorption Properties of Noble Metal Nanoclusters: A Challenge for Density-Functional Theory

    Seveur, P.; Boubekeur-Lecaque, L.; Maurel, F.; Bremond, E. Modeling the Photo-Absorption Properties of Noble Metal Nanoclusters: A Challenge for Density-Functional Theory. The Journal of Physical Chemistry C 2023, 127, 7718--7729, doi: 10.1021/acs.jpcc.2c08658

    2023 doi

  24. [32]

    L.; Carter, E

    Bao, J. L.; Carter, E. A. Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory. ACS Nano 2019, 13, 9944--9957, doi: 10.1021/acsnano.9b05030

    2019 doi

  25. [33]

    Molecular Orbital Insights into Plasmon-Induced Methane Photolysis

    Chen, D.; Zhang, Y.; Meng, S. Molecular Orbital Insights into Plasmon-Induced Methane Photolysis. Nano Letters 2023, 23, 11638--11644, doi: 10.1021/acs.nanolett.3c03467

    2023 doi

  26. [34]

    Zhang, Y.; Nelson, T.; Tretiak, S.; Guo, H.; Schatz, G. C. Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions. ACS Nano 2018, 12, 8415--8422, doi: 10.1021/acsnano.8b03830

    2018 doi

  27. [35]

    E.; Hammes-Schiffer, S

    Li, T. E.; Hammes-Schiffer, S. Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation. Journal of the American Chemical Society 2023, 145, 18210--18214, doi: 10.1021/jacs.3c04927

    2023 doi

  28. [36]

    An Approximate Variant of LCAO-X-Alpha Methods

    Seifert, G.; Eschrig, H.; Bieger, W. An Approximate Variant of LCAO-X-Alpha Methods. Zeitschrift Fur Physikalische Chemie-Leipzig 1986, 267, 529--539

    1986

  29. [37]

    Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

    Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B 1998, 58, 7260--7268

    1998

  30. [38]

    K.; Schatz, G

    Giri, S. K.; Schatz, G. C. Photodissociation of H2 on Ag and Au Nanoparticles: Effect of Size and Plasmon versus Interband Transitions on Threshold Intensities for Dissociation. The Journal of Physical Chemistry C 2023, 127, 4115--4123

    2023

  31. [39]

    Hourahine, B. et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations . The Journal of Chemical Physics 2020, 152, 124101

    2020

  32. [40]

    F.; Duarte, H

    Frenzel, J.; Oliveira, A. F.; Duarte, H. A.; Heine, T.; Seifert, G. Structural and Electronic Properties of Bulk Gibbsite and Gibbsite Surfaces. Zeitschrift für anorganische und allgemeine Chemie 2005, 631, 1267--1271

    2005

  33. [41]

    N.; Frenzel, J.; Heine, T.; Duarte, H

    Guimarães, L.; Enyashin, A. N.; Frenzel, J.; Heine, T.; Duarte, H. A.; Seifert, G. Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties. ACS Nano 2007, 1, 362--368, doi: 10.1021/nn700184k

    2007 doi

  34. [42]

    A.; Soldano, G

    Douglas-Gallardo, O. A.; Soldano, G. J.; Mariscal, M. M.; Sánchez, C. G. Effects of oxidation on the plasmonic properties of aluminum nanoclusters. Nanoscale 2017, 9, 17471--17480

    2017

  35. [43]

    P.; Aradi, B.; Hourahine, B.; Medrano, C

    Bonafé, F. P.; Aradi, B.; Hourahine, B.; Medrano, C. R.; Hernández, F. J.; Frauenheim, T.; Sánchez, C. G. A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulation...

    2020 doi

  36. [44]

    Burda, C.; Chen, X.; Narayanan, R.; El-Sayed, M. A. Chemistry and Properties of Nanocrystals of Different Shapes. Chemical Reviews 2005, 105, 1025--1102, doi: 10.1021/cr030063a

    2005 doi

  37. [45]

    Yabana, K.; Bertsch, G. F. Time-dependent local-density approximation in real time. Phys. Rev. B 1996, 54, 4484--4487

    1996

  38. [46]

    J.; Schatz, G

    Zeman, E. J.; Schatz, G. C. An accurate electromagnetic theory study of surface enhancement factors for silver, gold, copper, lithium, sodium, aluminum, gallium, indium, zinc, and cadmium. The Journal of Physical Chemistry 1987, 91, 634--643, doi: 10.1021/j100287a028

    1987 doi

  39. [47]

    V.; Ross, M

    Fonseca Guzman, M. V.; Ross, M. B. Radiative Contributions Dominate Plasmon Broadening for Post-Transition Metals in the Ultraviolet. The Journal of Physical Chemistry C 2021, 125, 19428--19437, doi: 10.1021/acs.jpcc.1c03895

    2021 doi

  40. [49]

    Room-temperature liquid-phase synthesis of aluminium nanoparticles

    Riegsinger, S.; Popescu, R.; Gerthsen, D.; Feldmann, C. Room-temperature liquid-phase synthesis of aluminium nanoparticles. Chem. Commun. 2022, 58, 7499--7502

    2022

  41. [50]

    Electronic Properties of Metallic Fine Particles

    Kubo, R. Electronic Properties of Metallic Fine Particles. I. Journal of the Physical Society of Japan 1962, 17, 975--986, doi: 10.1143/JPSJ.17.975

    1962 doi

  42. [51]

    Electronic Properties of Fine Metallic Particles

    Kawabata, A.; Kubo, R. Electronic Properties of Fine Metallic Particles. II. Plasma Resonance Absorption. Journal of the Physical Society of Japan 1966, 21, 1765--1772, doi: 10.1143/JPSJ.21.1765

    1966 doi

  43. [52]

    R.; Segall, B

    Ehrenreich, H.; Philipp, H. R.; Segall, B. Optical Properties of Aluminum. Phys. Rev. 1963, 132, 1918--1928

    1963

  44. [53]

    P.; Martin, O

    Kottmann, J. P.; Martin, O. J. F.; Smith, D. R.; Schultz, S. Plasmon resonances of silver nanowires with a nonregular cross section. Phys. Rev. B 2001, 64, 235402

    2001

  45. [54]

    Theory of the optical properties of ionic crystal cubes

    Fuchs, R. Theory of the optical properties of ionic crystal cubes. Phys. Rev. B 1975, 11, 1732--1740

    1975

  46. [55]

    Plasmon frequencies of cube shaped metal clusters

    Ruppin, R. Plasmon frequencies of cube shaped metal clusters. Zeitschrift für Physik D Atoms, Molecules and Clusters 1996, 36, 69--71

    1996

  47. [56]

    A.; Box, C

    Douglas-Gallardo, O. A.; Box, C. L.; Maurer, R. J. Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters. Nanoscale 2021, 13, 11058--11068

    2021

  48. [57]

    W.; No/rskov, J

    Hammer, B.; Jacobsen, K. W.; No/rskov, J. K. Dissociation path for H _ 2 on Al(110). Phys. Rev. Lett. 1992, 69, 1971--1974

    1992

  49. [58]

    Hydrogen adsorption on Al(100)

    Paul, J. Hydrogen adsorption on Al(100). Phys. Rev. B 1988, 37, 6164--6174

    1988

  50. [59]

    W.; No/rskov, J

    Hammer, B.; Jacobsen, K. W.; No/rskov, J. K. Polarization and charge transfer during the dissociation of H2 on Al(110). Surface Science 1993, 297, L68--L72

    1993

  51. [60]

    J.; Yarovsky, I

    Henry, D. J.; Yarovsky, I. Dissociative Adsorption of Hydrogen Molecule on Aluminum Clusters: Effect of Charge and Doping. The Journal of Physical Chemistry A 2009, 113, 2565--2571, doi: 10.1021/jp809619q

    2009 doi

  52. [61]

    Hydrogen in aluminum: First-principles calculations of structure and thermodynamics

    Wolverton, C.; Ozoli n n s s , V.; Asta, M. Hydrogen in aluminum: First-principles calculations of structure and thermodynamics. Phys. Rev. B 2004, 69, 144109

    2004

  53. [62]

    Ultrafast dynamics of nonequilibrium electrons in metals under femtosecond laser irradiation

    Rethfeld, B.; Kaiser, A.; Vicanek, M.; Simon, G. Ultrafast dynamics of nonequilibrium electrons in metals under femtosecond laser irradiation. Phys. Rev. B 2002, 65, 214303

    2002

  54. [63]

    Y.; Rethfeld, B

    Mueller, B. Y.; Rethfeld, B. Relaxation dynamics in laser-excited metals under nonequilibrium conditions. Phys. Rev. B 2013, 87, 035139

    2013

  55. [64]

    Ultrafast laser irradiation of metals: Beyond the two-temperature model

    Carpene, E. Ultrafast laser irradiation of metals: Beyond the two-temperature model. Phys. Rev. B 2006, 74, 024301

    2006

  56. [65]

    Studies on the interaction of pulsed lasers with plasmonic gold nanoparticles toward light manipulation, heat management, and nanofabrication

    Hashimoto, S.; Werner, D.; Uwada, T. Studies on the interaction of pulsed lasers with plasmonic gold nanoparticles toward light manipulation, heat management, and nanofabrication. Journal of Photochemistry and Photobiology C: Photochemistry Reviews 2012, 13, 28--54

    2012

  57. [66]

    Theoretical model of absorption of laser light by a plasma

    Mora, P. Theoretical model of absorption of laser light by a plasma. The Physics of Fluids 1982, 25, 1051--1056

    1982

  58. [67]

    Electron Temperature Scaling in Laser Interaction with Solids

    Kluge, T.; Cowan, T.; Debus, A.; Schramm, U.; Zeil, K.; Bussmann, M. Electron Temperature Scaling in Laser Interaction with Solids. Phys. Rev. Lett. 2011, 107, 205003

    2011

  59. [68]

    R.; Kemp, A

    Rusby, D. R.; Kemp, A. J.; Wilks, S. C.; Miller, K. G.; Sherlock, M.; Chen, H.; Simpson, R. A.; Mariscal, D. A.; Swanson, K.; Djordjević, B. Z.; Link, A. J.; Williams, G. J.; Mackinnon, A. J. Review and meta-analysis of electron temperatures from high-intensity laser–solid int...

    2024

  60. [69]

    C.; Kruer, W

    Chen, H.; Wilks, S. C.; Kruer, W. L.; Patel, P. K.; Shepherd, R. Hot electron energy distributions from ultraintense laser solid interactions. Physics of Plasmas 2009, 16, 020705

    2009

  61. [70]

    Nonequilibrium Electron Interactions in Metal Films

    Del Fatti, N.; Bouffanais, R.; Vall\'ee, F.; Flytzanis, C. Nonequilibrium Electron Interactions in Metal Films. Phys. Rev. Lett. 1998, 81, 922--925

    1998

  62. [71]

    Nonequilibrium electron dynamics in noble metals

    Del Fatti, N.; Voisin, C.; Achermann, M.; Tzortzakis, S.; Christofilos, D.; Vall\'ee, F. Nonequilibrium electron dynamics in noble metals. Phys. Rev. B 2000, 61, 16956--16966

    2000

  63. [72]

    D.; Vall\'ee, F.; Lerm\'e, J.; Celep, G.; Cottancin, E.; Gaudry, M.; Pellarin, M.; Broyer, M.; Maillard, M.; Pileni, M

    Arbouet, A.; Voisin, C.; Christofilos, D.; Langot, P.; Fatti, N. D.; Vall\'ee, F.; Lerm\'e, J.; Celep, G.; Cottancin, E.; Gaudry, M.; Pellarin, M.; Broyer, M.; Maillard, M.; Pileni, M. P.; Treguer, M. Electron-Phonon Scattering in Metal Clusters. Phys. Rev. Lett. 2003, 90, 177401

    2003

  64. [73]

    plasmonic

    Kar, M.; Schatz, G. C. Mechanistic Insights into the H2 Dissociation on Plasmonic Au Nanoparticles: Effect of Nanoparticle Structure and Pulse Properties on Charge-Driven Energy Transfer and Dissociation Efficiency. The Journal of Physical Chemistry C 2025, doi: 10.1021/acs.jp...

    1997

Pith tools

Reviewed August 8, 2026 · model on record in the stance chip above.