Reactive Force Field for P/Sn/I System: Atomistic Insight into the Early Stage of Black Phosphorus and Phosphorene Synthesis Process

Abdelouahad El Fatimy; Anouar Belhboub; Djuric Brice Talonpa Tchoffo; Ismail Benabdallah; Petr Neugebauer

arxiv: 2606.23328 · v1 · pith:VI4RB2BInew · submitted 2026-06-22 · ❄️ cond-mat.mes-hall

Reactive Force Field for P/Sn/I System: Atomistic Insight into the Early Stage of Black Phosphorus and Phosphorene Synthesis Process

Djuric Brice Talonpa Tchoffo , Ismail Benabdallah , Petr Neugebauer , Anouar Belhboub , Abdelouahad El Fatimy This is my paper

Pith reviewed 2026-06-26 07:08 UTC · model grok-4.3

classification ❄️ cond-mat.mes-hall

keywords black phosphorusphosphoreneReaxFFchemical vapor transportnucleationiodine additivephosphorus clusteringatomistic simulation

0 comments

The pith

Iodine and density together control phosphorus recombination in early black phosphorus synthesis.

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

The paper develops a ReaxFF reactive force field for the P/Sn/I system trained on quantum mechanical data for bonds, angles, and tin properties. Molecular dynamics simulations then track how density and iodine affect phosphorus behavior during the pre-nucleation stage of chemical vapor transport growth. At low density phosphorus stays mostly atomic with little clustering, but added iodine boosts P-P recombination and forms PxIy motifs plus transient SnxPyIz compounds. Higher densities produce larger clusters, condensed Hittorf-like phosphorus at cluster edges, and iodine-stabilized BP-like hexagons that may seed nucleation.

Core claim

A reactive force field for the P/Sn/I system was developed and applied in ReaxFF molecular dynamics simulations. The simulations demonstrate that iodine and density control phosphorus recombination: low density yields mostly atomic phosphorus, iodine addition increases clustering into PxIy motifs and transient ternary compounds, and high density produces condensed Hittorf-like phosphorus at cluster edges along with BP-like hexagons stabilized by iodine that may act as nucleation seeds.

What carries the argument

The ReaxFF parameters trained on QM bond dissociation curves, angle/torsion profiles, and tin condensed phase equation of state and clusters, used to run molecular dynamics that follow phosphorus transport and early clustering with Sn and I2 present.

If this is right

Under low density atomic phosphorus dominates with minimal clustering.
Adding I2 greatly increases P-P recombination and promotes formation of PxIy motifs and transient SnxPyIz compounds.
Higher density favors larger Px clusters and growth of ternary SnxPyIz compounds that capture transported phosphorus.
At the highest density the system produces condensed Hittorf-like phosphorus structures at the edges of SnxPyIz clusters along with BP-like hexagons stabilized by iodine.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

The model implies that varying iodine concentration and total pressure could be used to tune the density of nucleation seeds in CVT growth.
Transient ternary Sn compounds may act as carriers that enhance phosphorus transport efficiency beyond what binary P-I species provide.
Iodine-stabilized BP hexagons point to a possible atomistic pathway for initiating 2D phosphorene layers rather than bulk crystals.

Load-bearing premise

The ReaxFF parameters fitted to quantum calculations on small systems transfer accurately to the high-temperature gas-phase and condensed-phase conditions of actual chemical vapor transport synthesis without further adjustment.

What would settle it

Mass spectrometry or in-situ spectroscopy from a CVT reactor showing no increase in PxIy or SnxPyIz intermediates when iodine is added at high density would falsify the claimed control mechanism.

read the original abstract

Black phosphorus and its two dimensional counterpart, phosphorene, are typically synthesized through chemical vapor transport using Sn and I2 additives. Chemical vapor deposition synthesis of phosphorene and allotropes is still yet not well understood. Investigating the atomistic mechanisms underlying phosphorus transport and early stage processes is difficult experimentally. In this study, a reactive force field for the PSnI system was developed and applied using ReaxFF based molecular dynamics to explore the early stage phase of the pre nucleation relevant to BP-phosphorene growth. The force field parameters were trained on a comprehensive quantum mechanical dataset covering bond dissociation, angle and torsion profiles, and tin condensed phase equation of state and cluster formation energies, showing strong agreement in both gas and condensed phases. We demonstrate that iodine and density together control phosphorus recombination. Under low density, atomic phosphorus dominates with minimal clustering. Adding I2 greatly increases P-P recombination, promotes the formation of PxIy motifs, and transient SnxPyIz compounds. Higher density systems favor the formation of larger Px clusters and support the development of ternary SnxPyIz compounds that grow by capturing transported phosphorus. At the highest density, the system produces condensed, Hittorf like phosphorus structures at the edges of SnxPyIz clusters, along with BP-like hexagons stabilized by iodine that may act as nucleation seeds. These results offer an atomistic view of transport and early stage steps in BP synthesis and provide a practical reactive model for studying growth conditions and additive effects in BP phosphorene vapor synthesis.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Desk Editor's Note private letter to a colleague

New ReaxFF parameters for P/Sn/I but the synthesis mechanism claims rest on unvalidated transfer from the QM training set.

read the letter

The main thing here is a new ReaxFF parameter set for the P/Sn/I ternary system. They trained it on QM data for bond dissociations, angle and torsion profiles, tin equation of state, and cluster energies, then ran reactive MD to look at phosphorus recombination under different densities with and without I2.

What the work does is supply a concrete starting model for people who want to simulate early-stage clustering in CVT conditions for black phosphorus. The reported trends are straightforward: low density leaves mostly atomic P, I2 addition increases P-P recombination and forms PxIy and transient SnxPyIz species, and higher density produces larger clusters with some Hittorf-like structures and iodine-stabilized hexagons at the edges.

The soft spots sit in the validation. The abstract claims strong agreement with QM but gives no quantitative error metrics, no cross-validation numbers, and no checks on the multi-element clusters that actually appear in the trajectories. ReaxFF is known to be sensitive to bonding environments outside the fit, so the inference that those hexagons act as nucleation seeds depends on the parameters transferring accurately to the gas-phase and condensed-phase regimes of real synthesis. That transfer is asserted rather than demonstrated against experimental nucleation rates or independent calculations.

This paper is for groups already doing reactive MD on 2D material growth or additive effects in vapor transport. A reader who needs a P/Sn/I force field could start with these parameters and test them further, but the mechanistic conclusions would need more support before being taken as reliable.

It deserves peer review. The methods are standard, the parameter set is new, and the topic is relevant enough that referees can evaluate the fitting details and ask for the missing benchmarks.

Referee Report

3 major / 1 minor

Summary. The manuscript develops a ReaxFF for the P/Sn/I system, trained on QM data for bond dissociations, angle/torsion profiles, Sn equation of state, and cluster energies. Reactive MD simulations are then used to examine early-stage phosphorus recombination in conditions relevant to chemical vapor transport synthesis of black phosphorus and phosphorene, concluding that I2 addition and system density together promote P-P clustering, PxIy motifs, transient SnxPyIz compounds, Hittorf-like phosphorus structures, and iodine-stabilized BP-like hexagons that may serve as nucleation seeds.

Significance. If the force field proves transferable, the work supplies a practical atomistic model for an experimentally inaccessible regime of BP/phosphorene growth and identifies concrete roles for the Sn/I2 additives that could guide synthesis optimization.

major comments (3)

[Abstract] Abstract: the assertion of 'strong agreement' with the QM training set is unsupported by any quantitative error metrics (RMSE, MAE, or force errors), cross-validation statistics, or parity plots; without these, the reliability of the subsequent MD-derived clustering statistics cannot be assessed.
[Methods/Results (force-field development)] Training and validation description: the reported training set covers bond dissociation curves, angle/torsion profiles, Sn EOS, and Sn clusters, yet the central mechanistic claims rest on PxIy and SnxPyIz species sampled in the reactive trajectories; no additional QM benchmarks or error analysis for these ternary clusters are supplied, leaving the transferability assumption untested.
[Results (high-density regime)] High-density simulation results: the reported formation of Hittorf-like structures at cluster edges and iodine-stabilized BP-like hexagons as possible nucleation seeds is load-bearing for the nucleation-seed claim, but no comparison to experimental nucleation rates, CVT intermediates, or independent QM calculations on the observed motifs is provided.

minor comments (1)

[Abstract] The phrase 'pre nucleation relevant' in the abstract should be hyphenated as 'pre-nucleation'.

Simulated Author's Rebuttal

3 responses · 1 unresolved

We thank the referee for their thorough review and constructive comments. We address each of the major comments point-by-point below, indicating the revisions we plan to make to improve the manuscript.

read point-by-point responses

Referee: [Abstract] Abstract: the assertion of 'strong agreement' with the QM training set is unsupported by any quantitative error metrics (RMSE, MAE, or force errors), cross-validation statistics, or parity plots; without these, the reliability of the subsequent MD-derived clustering statistics cannot be assessed.

Authors: We agree with this observation. The original manuscript lacked quantitative error metrics. In the revised manuscript, we will add RMSE, MAE for energies and forces, cross-validation results if applicable, and parity plots to quantitatively support the 'strong agreement' claim and allow assessment of the MD results' reliability. revision: yes
Referee: [Methods/Results (force-field development)] Training and validation description: the reported training set covers bond dissociation curves, angle/torsion profiles, Sn EOS, and Sn clusters, yet the central mechanistic claims rest on PxIy and SnxPyIz species sampled in the reactive trajectories; no additional QM benchmarks or error analysis for these ternary clusters are supplied, leaving the transferability assumption untested.

Authors: While the training set includes relevant binary interactions (P-I, Sn-P, etc.) through bond curves and clusters, we acknowledge the absence of specific benchmarks for the ternary species observed in MD. We will perform additional QM calculations on selected PxIy and SnxPyIz structures from the trajectories and include error analysis in the revised methods and results sections to test transferability. revision: yes
Referee: [Results (high-density regime)] High-density simulation results: the reported formation of Hittorf-like structures at cluster edges and iodine-stabilized BP-like hexagons as possible nucleation seeds is load-bearing for the nucleation-seed claim, but no comparison to experimental nucleation rates, CVT intermediates, or independent QM calculations on the observed motifs is provided.

Authors: We agree that additional validation would strengthen the nucleation-seed interpretation. Direct comparison to experimental nucleation rates is not feasible within this atomistic study without multi-scale approaches. However, we will add QM calculations on the stability of the Hittorf-like and BP-like motifs. We will also discuss connections to known CVT intermediates from literature. revision: partial

standing simulated objections not resolved

Quantitative comparison to experimental nucleation rates, which would require experimental data or multi-scale modeling not available in this work.

Circularity Check

0 steps flagged

No significant circularity; ReaxFF fitted to external QM, MD outputs independent

full rationale

The paper trains ReaxFF parameters on an external QM dataset (bond dissociation, angles/torsions, Sn EOS and clusters) and reports agreement with that training data. The central claims about iodine/density controlling P recombination, PxIy motifs, SnxPyIz compounds, Hittorf-like structures and BP-like hexagons are outputs from subsequent MD trajectories under CVT-like conditions. These simulation results do not reduce by construction to the fitted quantities, nor rely on self-citation chains or renamed known results. The derivation chain is self-contained against the external QM benchmarks.

Axiom & Free-Parameter Ledger

1 free parameters · 2 axioms · 0 invented entities

ReaxFF contains dozens of bond, angle, torsion, and charge-equilibration parameters that are fitted to the QM dataset; the abstract does not enumerate them or state how many were held fixed versus optimized. No new physical entities are postulated.

free parameters (1)

ReaxFF bond, angle, torsion, and van der Waals parameters for P-Sn-I interactions
All ReaxFF parameters are obtained by fitting to the QM training set described in the abstract.

axioms (2)

domain assumption ReaxFF functional form and charge-equilibration scheme are adequate for describing P-P, P-I, Sn-P, and Sn-I bonding in both gas and condensed phases.
Invoked when the authors state that the trained force field shows strong agreement in gas and condensed phases.
domain assumption The QM dataset (bond dissociation, angle/torsion profiles, Sn EOS, cluster energies) sufficiently samples the relevant configurations for early-stage nucleation.
Required for the claim that the MD results are representative of synthesis conditions.

pith-pipeline@v0.9.1-grok · 5841 in / 1588 out tokens · 22953 ms · 2026-06-26T07:08:19.223546+00:00 · methodology

discussion (0)

Reference graph

Works this paper leans on

16 extracted references

[1]

Chemical vapor deposition synthesis of phosphorene and allotropes is still yet not well understood

1 Reactive Force Field for P/Sn/I system: Atomistic Insight into the Early- Stage of Black Phosphorus and Phosphorene Synthesis Process Djuric Brice Talonpa Tchoffo a, Ismail Benabdallah* a, Petr Neugebauer b, Anouar Belhboub c, Abdelouahad El Fatimy* a a College of Physical Sciences and Engineering, Mohammed VI Polytechnic University, Ben Guerir, 43150, ...

1914
[2]

While CVT allows for the formation of large crystals, issues such as secondary phases and limited control over the growth process persist

to promote BP growth. While CVT allows for the formation of large crystals, issues such as secondary phases and limited control over the growth process persist. Several studies have explored the mechanism of BP growth under CVT conditions to enhance both quality and yield. Key questions include: What role do additives play in BP growth? What are the most ...

2016
[3]

They found that iodine acts as a mineralizer, solubilizing phosphorus and supporting transport, while tin is crucial for crystallization. Other studies suggest that the final BP crystal forms via an intermediate called Hittorf's phosphorus (HP), and that the ternary clathrate (Sn 24P19.3I8) may act as a nucleation agent12–14. However, they concluded that ...

2021
[4]

They provided further insights through a combination of DFT calculations and thermodynamic analysis, suggesting that P4 and SnI2 are the dominant gas-phase species during phosphorene synthesis. Nonetheless, their conclusions rely on equilibrium -based approaches and reaction pathways modeled from structures optimized at 0K, making the formation mechanism ...

2023
[5]

In c hemical vapor deposition (CVD), reactions between precursors typically release species that are essential for the layer growth

In contrast, reactive molecular dynamics (ReaxFF -MD) can model large reactive systems at finite temperatures, making it especially useful for studying growth mechanisms and reaction pathways 18,19. In c hemical vapor deposition (CVD), reactions between precursors typically release species that are essential for the layer growth. As methane is used to rel...

2025
[6]

To obtain statistically robust insights into the system's reactive behavior , 10 independent MD simulations were conducted, each initialized with a unique random configuration

This threshold was used solely for post-processing analysis and did not influence the ReaxFF simulation. To obtain statistically robust insights into the system's reactive behavior , 10 independent MD simulations were conducted, each initialized with a unique random configuration. The results were then averaged over all replicas. RESULTS AND DISCUSSION A....

2025
[7]

(d) Snapshot of the equilibrated P/Sn/I2 system at 923K under high density (e)

Dynamics of formation of phosphorus clusters in P/Sn/I2 system under (a) Low density, (b) Medium density, (c) High density. (d) Snapshot of the equilibrated P/Sn/I2 system at 923K under high density (e). Snapshot of Sn xPyIz ternary compound at the end of the simulation of the P/Sn/I2 system under high density (f). Snapshot of the Hittorf-like phosphorus ...

2022
[8]

J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X

(4) Li, L.; Yu, Y.; Ye, G. J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X. H.; Zhang, Y. Black Phosphorus Field-Effect Transistors. Nat. Nanotechnol. 2014, 9 (5), 372–377. (5) Woomer, A. H.; Farnsworth, T. W.; Hu, J.; Wells, R. A.; Donley, C. L.; Warren, S. C. Phosphorene: Synthesis, Scale -up, and Quantitative Optical Spectroscopy. ACS Nano 2015, 9 (9), 8...

2014
[9]

A Stage -by-Stage Phase-Induction and Nucleation of Black Phosphorus from Red Phosphorus under Low -Pressure Mineralization

(14) Chen, Z.; Zhu, Y.; Lei, J.; Liu, W.; Xu, Y.; Feng, P. A Stage -by-Stage Phase-Induction and Nucleation of Black Phosphorus from Red Phosphorus under Low -Pressure Mineralization. CrystEngComm 2017, 19 (47), 7207–7212. (15) Khurram, M.; Sun, Z.; Zhang, Z.; Yan, Q. Chemical Vapor Transport Growth of Bulk Black Phosphorus Single Crystals. Inorg. Chem. F...

2017
[10]

C.; Tokumasu, T

23 (19) Uene, N.; Mabuchi, T.; Zaitsu, M.; Yasuhara, S.; van Duin, A. C.; Tokumasu, T. Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition. J. Phys. Chem. C 2024, 128 (3), 1075–1086. (20) Van Duin, A. C.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field...

2024
[11]

J.; Aguirre, N

(25) Baerends, E. J.; Aguirre, N. F.; Austin, N. D.; Autschbach, J.; Bickelhaupt, F. M.; Bulo, R.; Cappelli, C.; van Duin, A. C.; Egidi, F.; Fonseca Guerra, C. The Amsterdam Modeling Suite. J. Chem. Phys. 2025, 162 (16). (26) Perdew, J. P. Generalized Gradient Approximation Made Simple. Phys Rev Lett 1997, 77,

2025
[12]

Precise Density -Functional Method for Periodic Structures

(27) Te Velde, G.; Baerends, E. Precise Density -Functional Method for Periodic Structures. Phys. Rev. B 1991, 44 (15),

1991
[13]

A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT -D) for the 94 Elements H-Pu

(28) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT -D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132 (15). (29) Xiao, H.; Shi, X.; Hao, F.; Liao, X.; Zhang, Y.; Chen, X. Development of a Transferable Reactive Force Field of P/H Systems: Application t...

2010
[14]

Synthesis and Ultrapurification of Tin Diiodide

(36) Brekhovskikh, M.; Mastryukov, M.; Kornev, P.; Gasanov, A.; Kovalenko, A.; Fedorov, V. Synthesis and Ultrapurification of Tin Diiodide. Inorg. Mater. 2019, 55 (9), 974–978. (37) Brauer, G. Handbook of Preparative Inorganic Chemistry V2; Elsevier, 2012; Vol

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[15]

24 (38) Kissami, I., Basmadjian, R., Chakir, O., & Abid, M. R. TOUBKAL: a high -performance supercomputer powering scientific research in Africa: I. Kissami et al. The Journal of Supercomputing. 2025 81(15),

2025
[16]

cov r3;Elp;Heat inc.;bo131;bo132;bo133;softcut;n.u

10.0000 !R_cut Eq(21): Upper Taper-radius 2.8793 !p_fe1 Eq(6a): Fe dimer correction 33.8667 !p_val6 Eq(13c): Valency undercoordination 6.0891 !p_lp1 Eq(8): Lone pair param 1.0563 !p_val9 Eq(13f): Valency angle exponent 2.0384 !p_val10 Eq(13g): Valency angle parameter 6.1431 !p_fe2 Eq(6a): Fe dimer correction 6.9290 !p_pen2 Eq(14a): Double bond/angle param...

arXiv 2000

[1] [1]

Chemical vapor deposition synthesis of phosphorene and allotropes is still yet not well understood

1 Reactive Force Field for P/Sn/I system: Atomistic Insight into the Early- Stage of Black Phosphorus and Phosphorene Synthesis Process Djuric Brice Talonpa Tchoffo a, Ismail Benabdallah* a, Petr Neugebauer b, Anouar Belhboub c, Abdelouahad El Fatimy* a a College of Physical Sciences and Engineering, Mohammed VI Polytechnic University, Ben Guerir, 43150, ...

1914

[2] [2]

While CVT allows for the formation of large crystals, issues such as secondary phases and limited control over the growth process persist

to promote BP growth. While CVT allows for the formation of large crystals, issues such as secondary phases and limited control over the growth process persist. Several studies have explored the mechanism of BP growth under CVT conditions to enhance both quality and yield. Key questions include: What role do additives play in BP growth? What are the most ...

2016

[3] [3]

They found that iodine acts as a mineralizer, solubilizing phosphorus and supporting transport, while tin is crucial for crystallization. Other studies suggest that the final BP crystal forms via an intermediate called Hittorf's phosphorus (HP), and that the ternary clathrate (Sn 24P19.3I8) may act as a nucleation agent12–14. However, they concluded that ...

2021

[4] [4]

They provided further insights through a combination of DFT calculations and thermodynamic analysis, suggesting that P4 and SnI2 are the dominant gas-phase species during phosphorene synthesis. Nonetheless, their conclusions rely on equilibrium -based approaches and reaction pathways modeled from structures optimized at 0K, making the formation mechanism ...

2023

[5] [5]

In c hemical vapor deposition (CVD), reactions between precursors typically release species that are essential for the layer growth

In contrast, reactive molecular dynamics (ReaxFF -MD) can model large reactive systems at finite temperatures, making it especially useful for studying growth mechanisms and reaction pathways 18,19. In c hemical vapor deposition (CVD), reactions between precursors typically release species that are essential for the layer growth. As methane is used to rel...

2025

[6] [6]

To obtain statistically robust insights into the system's reactive behavior , 10 independent MD simulations were conducted, each initialized with a unique random configuration

This threshold was used solely for post-processing analysis and did not influence the ReaxFF simulation. To obtain statistically robust insights into the system's reactive behavior , 10 independent MD simulations were conducted, each initialized with a unique random configuration. The results were then averaged over all replicas. RESULTS AND DISCUSSION A....

2025

[7] [7]

(d) Snapshot of the equilibrated P/Sn/I2 system at 923K under high density (e)

Dynamics of formation of phosphorus clusters in P/Sn/I2 system under (a) Low density, (b) Medium density, (c) High density. (d) Snapshot of the equilibrated P/Sn/I2 system at 923K under high density (e). Snapshot of Sn xPyIz ternary compound at the end of the simulation of the P/Sn/I2 system under high density (f). Snapshot of the Hittorf-like phosphorus ...

2022

[8] [8]

J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X

(4) Li, L.; Yu, Y.; Ye, G. J.; Ge, Q.; Ou, X.; Wu, H.; Feng, D.; Chen, X. H.; Zhang, Y. Black Phosphorus Field-Effect Transistors. Nat. Nanotechnol. 2014, 9 (5), 372–377. (5) Woomer, A. H.; Farnsworth, T. W.; Hu, J.; Wells, R. A.; Donley, C. L.; Warren, S. C. Phosphorene: Synthesis, Scale -up, and Quantitative Optical Spectroscopy. ACS Nano 2015, 9 (9), 8...

2014

[9] [9]

A Stage -by-Stage Phase-Induction and Nucleation of Black Phosphorus from Red Phosphorus under Low -Pressure Mineralization

(14) Chen, Z.; Zhu, Y.; Lei, J.; Liu, W.; Xu, Y.; Feng, P. A Stage -by-Stage Phase-Induction and Nucleation of Black Phosphorus from Red Phosphorus under Low -Pressure Mineralization. CrystEngComm 2017, 19 (47), 7207–7212. (15) Khurram, M.; Sun, Z.; Zhang, Z.; Yan, Q. Chemical Vapor Transport Growth of Bulk Black Phosphorus Single Crystals. Inorg. Chem. F...

2017

[10] [10]

C.; Tokumasu, T

23 (19) Uene, N.; Mabuchi, T.; Zaitsu, M.; Yasuhara, S.; van Duin, A. C.; Tokumasu, T. Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition. J. Phys. Chem. C 2024, 128 (3), 1075–1086. (20) Van Duin, A. C.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field...

2024

[11] [11]

J.; Aguirre, N

(25) Baerends, E. J.; Aguirre, N. F.; Austin, N. D.; Autschbach, J.; Bickelhaupt, F. M.; Bulo, R.; Cappelli, C.; van Duin, A. C.; Egidi, F.; Fonseca Guerra, C. The Amsterdam Modeling Suite. J. Chem. Phys. 2025, 162 (16). (26) Perdew, J. P. Generalized Gradient Approximation Made Simple. Phys Rev Lett 1997, 77,

2025

[12] [12]

Precise Density -Functional Method for Periodic Structures

(27) Te Velde, G.; Baerends, E. Precise Density -Functional Method for Periodic Structures. Phys. Rev. B 1991, 44 (15),

1991

[13] [13]

A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT -D) for the 94 Elements H-Pu

(28) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT -D) for the 94 Elements H-Pu. J. Chem. Phys. 2010, 132 (15). (29) Xiao, H.; Shi, X.; Hao, F.; Liao, X.; Zhang, Y.; Chen, X. Development of a Transferable Reactive Force Field of P/H Systems: Application t...

2010

[14] [14]

Synthesis and Ultrapurification of Tin Diiodide

(36) Brekhovskikh, M.; Mastryukov, M.; Kornev, P.; Gasanov, A.; Kovalenko, A.; Fedorov, V. Synthesis and Ultrapurification of Tin Diiodide. Inorg. Mater. 2019, 55 (9), 974–978. (37) Brauer, G. Handbook of Preparative Inorganic Chemistry V2; Elsevier, 2012; Vol

2019

[15] [15]

24 (38) Kissami, I., Basmadjian, R., Chakir, O., & Abid, M. R. TOUBKAL: a high -performance supercomputer powering scientific research in Africa: I. Kissami et al. The Journal of Supercomputing. 2025 81(15),

2025

[16] [16]

cov r3;Elp;Heat inc.;bo131;bo132;bo133;softcut;n.u

10.0000 !R_cut Eq(21): Upper Taper-radius 2.8793 !p_fe1 Eq(6a): Fe dimer correction 33.8667 !p_val6 Eq(13c): Valency undercoordination 6.0891 !p_lp1 Eq(8): Lone pair param 1.0563 !p_val9 Eq(13f): Valency angle exponent 2.0384 !p_val10 Eq(13g): Valency angle parameter 6.1431 !p_fe2 Eq(6a): Fe dimer correction 6.9290 !p_pen2 Eq(14a): Double bond/angle param...

arXiv 2000