Multilayer silicene: structure, electronics, and mechanical property

Chen Qian; Zhi Li

arxiv: 1907.00619 · v1 · pith:2LJD67CYnew · submitted 2019-07-01 · ❄️ cond-mat.mtrl-sci

Multilayer silicene: structure, electronics, and mechanical property

Chen Qian , Zhi Li This is my paper

Pith reviewed 2026-05-25 12:18 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci

keywords silicenemultilayerbandgapYoung's modulusbending modulusstacking modesdensity functional theorymolecular dynamics

0 comments

The pith

Multilayer silicene shows a 0.44 eV gap in AA bilayer and bending modulus lower than graphene.

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

The paper applies density functional theory with the SCAN+rvv10 functional and classical molecular dynamics to map out stable stackings of silicene layers and compute their electronic and mechanical responses. It locates several metastable multilayer forms and reports that the low-buckled AA bilayer is semiconducting with a calculated gap of 0.4419 eV. Young's modulus remains nearly constant regardless of layer count or stacking arrangement, while fracture stress and strain vary with those parameters and with direction. Bending modulus values, such as 0.44 eV for the monolayer, fall below those of graphene because silicon bond angles adjust more readily.

Core claim

Several local energy minima have been identified as metastable conformation with different stacking mode and layer number. Bandstructure of low buckled AA bilayer silicene optimized with SCAN+rvv10 presents semiconducting behavior with a bandgap of 0.4419ev. Young's modulus of multilayer silicene shows low dependency on layer number or stacking mode. Whereas, fracture stress and strain is sensitive to the number of layers, specific stacking mode, and chirality. Furthermore, bending modulus of multilayer silicene (e.g., 0.44ev for monolayer silicene) is even lower than that of graphene, which may attribute to the flexibility of bond angle.

What carries the argument

Density functional theory optimization and band-structure calculation with the SCAN+rvv10 functional, combined with classical molecular dynamics for elastic and fracture response.

If this is right

AA bilayer silicene behaves as a semiconductor with a 0.44 eV gap.
Young's modulus stays roughly the same across different layer numbers and stacking modes.
Fracture stress and strain change with layer count, stacking arrangement, and chirality.
Bending modulus is lower than graphene's because bond angles in silicene are more flexible.

Where Pith is reading between the lines

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

The reduced bending stiffness could let multilayer silicene conform to non-flat surfaces more easily than graphene in device geometries.
Near-constant Young's modulus implies that multilayer silicene devices would maintain similar in-plane stiffness even if exact stacking varies during fabrication.
Verification would require synthesis and measurement of the specific AA bilayer configuration to test the predicted gap.

Load-bearing premise

The SCAN+rvv10 functional and chosen simulation parameters accurately reproduce interlayer binding energies and electronic structures for the examined silicene stackings.

What would settle it

An experimental band-gap measurement on AA-stacked bilayer silicene that deviates substantially from 0.44 eV, or a direct test showing strong layer-number dependence in Young's modulus.

read the original abstract

Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima have been identified as metastable conformation with different stacking mode and layer number. Bandstructure of low buckled AA bilayer silicene optimized with SCAN+rvv10 presents semiconducting behavior with a bandgap of 0.4419ev. Young's modulus of multilayer silicene shows low dependency on layer number or stacking mode. Whereas, fracture stress and strain is sensitive to the number of layers, specific stacking mode, and chirality. Furthermore, bending modulus of multilayer silicene (e.g., 0.44ev for monolayer silicene) is even lower than that of graphene, which may attribute to the flexibility of bond angle.

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

The paper supplies concrete numbers for AA bilayer silicene bandgap and multilayer mechanics with standard methods, but the electronic result lacks needed cross-validation.

read the letter

The main things to know are that this work computes a 0.4419 eV gap for low-buckled AA bilayer silicene under SCAN+rvv10 and finds that Young's modulus in multilayers depends little on layer count or stacking while fracture stress and strain vary with those factors plus chirality. Bending modulus comes in lower than graphene, which they tie to bond-angle flexibility. These are direct outputs from named first-principles and classical MD runs on identified metastable stackings. The calculations add specific data points that device modelers could use for estimates. The mechanical trends are the more straightforward part and rest on protocols that are easier to check independently. The electronic claim is the softer spot. The semiconducting classification and exact gap value rest on one meta-GGA plus vdW correction without reported benchmarks against HSE06, PBE0, or GW, and the stress-test note correctly flags that small structural shifts in silicene can move gaps by hundreds of meV. The abstract gives no convergence tests, error bars, or experimental anchors, so the 0.4419 eV number carries the usual uncertainty of an unverified functional choice. This is incremental work that extends prior silicene studies with one functional and one set of stackings. It shows clear, honest engagement with the literature and produces falsifiable numbers rather than fitted claims. Readers already modeling silicene or similar 2D systems will get the most from the tabulated values. It does not reorganize the field but supplies usable data. I would send it to peer review because the methods are standard and reproducible enough that referees can request the missing functional checks and convergence details without starting from scratch.

Referee Report

3 major / 2 minor

Summary. The manuscript reports DFT calculations (SCAN+rvv10) and classical MD simulations on the structural optimization, electronic band structures, and mechanical properties (Young's modulus, fracture, bending) of multilayer silicene for various layer numbers and stacking modes. It identifies metastable configurations and claims that low-buckled AA bilayer silicene is semiconducting with a 0.4419 eV gap, that Young's modulus depends weakly on layer number and stacking, that fracture stress/strain are sensitive to those parameters and chirality, and that the bending modulus (e.g., 0.44 eV for monolayer) is lower than graphene's due to bond-angle flexibility.

Significance. If the numerical results hold after validation, the work would add to the literature on silicene multilayers by cataloging metastable stackings and reporting trends in mechanical response that could inform flexible electronics applications. The combination of DFT for electronics and MD for mechanics is standard, but the absence of functional benchmarks or convergence data limits the reliability of the specific electronic and quantitative mechanical claims.

major comments (3)

[Abstract / band-structure section] Abstract and band-structure results: the claim that low-buckled AA bilayer silicene is semiconducting with a precise gap of 0.4419 eV rests solely on SCAN+rvv10 without any comparison to hybrid functionals (HSE06, PBE0) or GW; given that interlayer separation and buckling in silicene can shift gaps by hundreds of meV, this functional choice is load-bearing for the semiconducting classification and must be cross-validated.
[Abstract / Methods] Abstract and methods: no convergence tests, k-point sampling details, plane-wave cutoff values, or error bars are provided for the reported energies, gaps, or moduli; the central numerical claims (gap, Young's modulus independence, bending modulus 0.44 eV) therefore lack demonstrated numerical robustness.
[Mechanical properties section] Mechanical-properties results: the statement that Young's modulus shows 'low dependency' on layer number and stacking is presented without quantitative tables or error estimates from the MD trajectories; if the variation is within the statistical uncertainty of the simulations, the claim of independence cannot be substantiated.

minor comments (2)

[Abstract] Abstract: '0.4419ev' should be written as 0.4419 eV; 'attribute' should be 'attributed'.
[Abstract / bending-modulus paragraph] Notation: the bending modulus is given in eV (energy) rather than the conventional eV/Å² or N·m units; clarify the normalization used.

Simulated Author's Rebuttal

3 responses · 1 unresolved

We thank the referee for the careful review and constructive comments on our manuscript. We address each major comment point by point below, indicating planned revisions where the manuscript will be updated to improve clarity and robustness.

read point-by-point responses

Referee: [Abstract / band-structure section] Abstract and band-structure results: the claim that low-buckled AA bilayer silicene is semiconducting with a precise gap of 0.4419 eV rests solely on SCAN+rvv10 without any comparison to hybrid functionals (HSE06, PBE0) or GW; given that interlayer separation and buckling in silicene can shift gaps by hundreds of meV, this functional choice is load-bearing for the semiconducting classification and must be cross-validated.

Authors: We acknowledge that the bandgap of 0.4419 eV is obtained exclusively with SCAN+rvv10 and that benchmarking against hybrid functionals or GW would strengthen the semiconducting classification. SCAN+rvv10 was selected for its accuracy in treating van der Waals interlayer interactions in silicene systems. In the revised manuscript we will update the abstract and band-structure section to explicitly state that the gap is functional-specific, add a short discussion of possible variations with other methods, and note the computational limitations preventing full GW validation at this stage. revision: partial
Referee: [Abstract / Methods] Abstract and methods: no convergence tests, k-point sampling details, plane-wave cutoff values, or error bars are provided for the reported energies, gaps, or moduli; the central numerical claims (gap, Young's modulus independence, bending modulus 0.44 eV) therefore lack demonstrated numerical robustness.

Authors: We agree that explicit reporting of convergence tests, k-point sampling, plane-wave cutoffs, and error estimates is necessary to demonstrate numerical robustness. These parameters followed standard settings for silicene DFT calculations but were omitted from the text. In the revised manuscript we will add a subsection to the Methods section that details the k-point meshes, energy cutoffs, convergence criteria, and any associated error estimates for the reported quantities. revision: yes
Referee: [Mechanical properties section] Mechanical-properties results: the statement that Young's modulus shows 'low dependency' on layer number and stacking is presented without quantitative tables or error estimates from the MD trajectories; if the variation is within the statistical uncertainty of the simulations, the claim of independence cannot be substantiated.

Authors: The low-dependency statement was derived from trends observed across the MD trajectories, but we concur that the absence of quantitative tables and error estimates weakens the claim. In the revised manuscript we will insert a table reporting Young's modulus values for each layer number and stacking configuration together with standard deviations computed from multiple independent MD runs, allowing readers to assess whether observed variations fall within statistical uncertainty. revision: yes

standing simulated objections not resolved

Full cross-validation of the 0.4419 eV bandgap using GW or additional hybrid functionals is not feasible within available computational resources for this study.

Circularity Check

0 steps flagged

No circularity: results are direct outputs of standard DFT and MD protocols

full rationale

The paper reports structural optimizations, band structures, and mechanical properties obtained from first-principles calculations (SCAN+rvv10) and classical molecular dynamics. These are direct numerical outputs of simulation protocols with no equations that reduce to fitted inputs by construction, no self-citation load-bearing premises, and no ansatzes or uniqueness claims imported from prior author work. The 0.4419 eV bandgap and Young's modulus values are computed quantities, not renamed or self-defined results. This is the expected non-finding for a standard computational materials study.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

The work rests on the domain assumption that the chosen DFT functional accurately describes van der Waals interlayer forces and that classical potentials capture fracture mechanics in silicene.

axioms (1)

domain assumption SCAN+rvv10 functional is suitable for optimizing multilayer silicene geometries and band structures.
Explicitly used for the bilayer band-structure result in the abstract.

pith-pipeline@v0.9.0 · 5660 in / 1101 out tokens · 23519 ms · 2026-05-25T12:18:56.863553+00:00 · methodology

discussion (0)

Lean theorems connected to this paper

Citations machine-checked in the Pith Canon. Every link opens the source theorem in the public Lean library.

IndisputableMonolith/Cost/FunctionalEquation.lean washburn_uniqueness_aczel unclear

?

unclear
Relation between the paper passage and the cited Recognition theorem.

Bandstructure of low buckled AA bilayer silicene optimized with SCAN+rvv10 presents semiconducting behavior with a bandgap of 0.4419ev.
IndisputableMonolith/Foundation/AlexanderDuality.lean alexander_duality_circle_linking unclear

?

unclear
Relation between the paper passage and the cited Recognition theorem.

bending modulus of multilayer silicene (e.g., 0.44ev for monolayer silicene) is even lower than that of graphene

What do these tags mean?

matches: The paper's claim is directly supported by a theorem in the formal canon.
supports: The theorem supports part of the paper's argument, but the paper may add assumptions or extra steps.
extends: The paper goes beyond the formal theorem; the theorem is a base layer rather than the whole result.
uses: The paper appears to rely on the theorem as machinery.
contradicts: The paper's claim conflicts with a theorem or certificate in the canon.
unclear: Pith found a possible connection, but the passage is too broad, indirect, or ambiguous to say the theorem truly supports the claim.

Reference graph

Works this paper leans on

34 extracted references · 34 canonical work pages

[1]

Lalmi, H

B. Lalmi, H. Oughaddou, H. Enriquez, A. Kara, S. Vizzini, B. Ealet and B. Aufray, Applied Physics Letters , 2010, 97, 223109

work page 2010
[2]

Aufray, A

B. Aufray, A. Kara, S. Vizzini, H. Oughaddou, C. Léandri, B. Ealet and G . Le Lay, Applied Physics Letters , 2010, 96, 183102

work page 2010
[3]

L. Meng, Y. Wang, L. Zhang, S. Du, R. Wu, L. Li, Y. Zhang, G. Li, H. Zhou and W. A. Hofer, Nano letters, 2013, 13, 685- 690

work page 2013
[4]

Fleurence, R

A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang and Y. Yamada- Takamura, Physical review letters , 2012, 108, 245501

work page 2012
[5]

Jamgotchian, Y

H. Jamgotchian, Y. Colignon, N. Hamzaoui, B. Ealet, J. Hoarau, B. Aufray and J. Bibérian, Journal of Physics: Condensed Matter, 2012, 24, 172001

work page 2012
[6]

J. Liu, Y. Yang, P. Lyu, P. Nachtigall and Y. Xu, Adv anced Materials, 2018, 1800838. chirality E (GPa) 𝜎𝜎𝑓𝑓 (GPa) 𝜖𝜖𝑓𝑓 N=1 \ armchair 103.05 25.45 0.32 zigzag 103.02 27.90 0.35 N=2 AA’ armchair 106.65 18.65 0.18 zigzag 106.55 22.46 0.33 AB armchair 107.14 21.94 0.22 zigzag 106.56 24.68 0.27 N=3 AA’A armchair 107.11 22.93 0.26 zigzag 107.60 22.26 0.26 ABC...

work page 2018
[7]

Cahangirov, M

S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin and S. Ciraci, Physical review letters, 2009, 102, 236804

work page 2009
[8]

L. Chen, C. C. Liu, B. Feng, X. He, P. Cheng, Z. Ding, S. Meng, Y. Yao and K. Wu, Physical Review Letters , 2012, 109, 056804

work page 2012
[9]

Z. Ni, Q. Liu, K. Tang, J. Zheng, J. Zhou, R. Qin, Z. Gao, D. Yu and J. Lu, Nano letters, 2011, 12, 113-118

work page 2011
[10]

Huang, W

S. Huang, W. Kang and L. Yang, Applied Physics Letters , 2013, 102, 133106

work page 2013
[11]

L. Tao, E. Cinquanta, D. Chiappe, C. Grazianetti, M. Fanciulli, M. Dubey, A. Molle and D. Akinwande, Nature nanotechnology, 2015, 10, 227

work page 2015
[12]

J. E. Padilha and R. B. Pontes, The Journal of Physical Chemistry C, 2015, 119, 3818-3825

work page 2015
[13]

H. Fu, J. Zhang, Z. Ding, H. Li and S. Meng, Applied Physics Letters, 2014, 104, 131904

work page 2014
[14]

Y. Du, J. Zhuang, H. Liu, X. Xu, S. Eilers, K. Wu, P. Cheng, J. Zhao, X. Pi and K. W. See, ACS nano, 2014, 8, 10019-10025

work page 2014
[15]

Z. Ni, H. Zhong, X. Jiang, R. Quhe, G. Luo, Y. Wang, M. Ye, J. Yang, J. Shi and J. Lu, Nanoscale, 2014, 6, 7609-7618

work page 2014
[16]

Botari, E

T. Botari, E. Perim, P. Autreto, A. Van Duin, R. Paupitz and D. Galvao, Physical Chemistry Chemical Physics , 2014, 16, 19417-19423

work page 2014
[17]

G. P. Pun and Y. Mishin, Physical Review B , 2017, 95, 224103

work page 2017
[18]

Rouhi, Computational Materials Science, 2017, 131, 275- 285

S. Rouhi, Computational Materials Science, 2017, 131, 275- 285

work page 2017
[19]

J. Sun, A. Ruzsinszky and J. P. Perdew, Physical review letters, 2015, 115, 036402

work page 2015
[20]

Peng, Z.-H

H. Peng, Z.-H. Yang, J. P. Perdew and J. Sun, Physical Review X, 2016, 6, 041005

work page 2016
[21]

A. V. Krukau, O. A. Vydrov, A. F. Izmaylov and G. E. Scuseria, The Journal of chemical physics, 2006, 125, 224106

work page 2006
[22]

Kresse and J

G. Kresse and J. Furthmüller, Physical review B , 1996, 54, 11169

work page 1996
[23]

PE, Phys Rev B Condens Matter, 1994, 50, 17953-17979

B. PE, Phys Rev B Condens Matter, 1994, 50, 17953-17979

work page 1994
[24]

Momma and F

K. Momma and F. Izumi, Journal of Applied Crystallography, 2011, 44, 1272-1276

work page 2011
[25]

A. D. Kulkarni, D. G. Truhlar, S. Goverapet Srinivasan, A. C. Van Duin, P. Norman and T. E. Schwartzentruber, The Journal of Physical Chemistry C, 2012, 117, 258-269

work page 2012
[26]

A. C. Van Duin, S. Dasgupta, F. Lorant and W. A. Goddard, The Journal of Physical Chemistry A, 2001, 105, 9396-9409

work page 2001
[27]

Jose and A

D. Jose and A. Datta, The Journal of Physical Chemistry C , 2012, 116, 24639-24648

work page 2012
[28]

Y. He, H. Li, F. Wei, J. Qi, Q. Meng and Y. Sui, Computational Materials Science, 2017, 134, 153-159

work page 2017
[29]

J. K. Ellis, M. J. Lucero and G. E. Scuseria, Applied Physics Letters, 2011, 99, 261908

work page 2011
[30]

Y. Cai, G. Zhang and Y.-W. Zhang, Scientific reports, 2014, 4, 6677

work page 2014
[31]

Cranford and M

S. Cranford and M. J. Buehler, Modelling and Simulation in Materials Science and Engineering, 2011, 19, 054003

work page 2011
[32]

X. Chen, C. Yi and C. Ke, Applied Physics Letters, 2015, 106, 101907

work page 2015
[33]

Y. Y. Zhang and Y. Gu, Computational Materials Science , 2013, 71, 197-200. Supplementary information Table S1 Optimized structural parameters and cohesive energy of multilayer slicene with low buckled and planar morphology . Symbols of b, h, Δ and Ec represent lattice constant, distance between layers, buckling length and cohesive energy calculated with ...

work page 2013
[34]

Botari, E

T. Botari, E. Perim, P . Autreto, A. Van Duin, R. Paupitz and D. Galvao, Physical Chemistry Chemical Physics, 2014, 16, 19417-19423

work page 2014

[1] [1]

Lalmi, H

B. Lalmi, H. Oughaddou, H. Enriquez, A. Kara, S. Vizzini, B. Ealet and B. Aufray, Applied Physics Letters , 2010, 97, 223109

work page 2010

[2] [2]

Aufray, A

B. Aufray, A. Kara, S. Vizzini, H. Oughaddou, C. Léandri, B. Ealet and G . Le Lay, Applied Physics Letters , 2010, 96, 183102

work page 2010

[3] [3]

L. Meng, Y. Wang, L. Zhang, S. Du, R. Wu, L. Li, Y. Zhang, G. Li, H. Zhou and W. A. Hofer, Nano letters, 2013, 13, 685- 690

work page 2013

[4] [4]

Fleurence, R

A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang and Y. Yamada- Takamura, Physical review letters , 2012, 108, 245501

work page 2012

[5] [5]

Jamgotchian, Y

H. Jamgotchian, Y. Colignon, N. Hamzaoui, B. Ealet, J. Hoarau, B. Aufray and J. Bibérian, Journal of Physics: Condensed Matter, 2012, 24, 172001

work page 2012

[6] [6]

J. Liu, Y. Yang, P. Lyu, P. Nachtigall and Y. Xu, Adv anced Materials, 2018, 1800838. chirality E (GPa) 𝜎𝜎𝑓𝑓 (GPa) 𝜖𝜖𝑓𝑓 N=1 \ armchair 103.05 25.45 0.32 zigzag 103.02 27.90 0.35 N=2 AA’ armchair 106.65 18.65 0.18 zigzag 106.55 22.46 0.33 AB armchair 107.14 21.94 0.22 zigzag 106.56 24.68 0.27 N=3 AA’A armchair 107.11 22.93 0.26 zigzag 107.60 22.26 0.26 ABC...

work page 2018

[7] [7]

Cahangirov, M

S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin and S. Ciraci, Physical review letters, 2009, 102, 236804

work page 2009

[8] [8]

L. Chen, C. C. Liu, B. Feng, X. He, P. Cheng, Z. Ding, S. Meng, Y. Yao and K. Wu, Physical Review Letters , 2012, 109, 056804

work page 2012

[9] [9]

Z. Ni, Q. Liu, K. Tang, J. Zheng, J. Zhou, R. Qin, Z. Gao, D. Yu and J. Lu, Nano letters, 2011, 12, 113-118

work page 2011

[10] [10]

Huang, W

S. Huang, W. Kang and L. Yang, Applied Physics Letters , 2013, 102, 133106

work page 2013

[11] [11]

L. Tao, E. Cinquanta, D. Chiappe, C. Grazianetti, M. Fanciulli, M. Dubey, A. Molle and D. Akinwande, Nature nanotechnology, 2015, 10, 227

work page 2015

[12] [12]

J. E. Padilha and R. B. Pontes, The Journal of Physical Chemistry C, 2015, 119, 3818-3825

work page 2015

[13] [13]

H. Fu, J. Zhang, Z. Ding, H. Li and S. Meng, Applied Physics Letters, 2014, 104, 131904

work page 2014

[14] [14]

Y. Du, J. Zhuang, H. Liu, X. Xu, S. Eilers, K. Wu, P. Cheng, J. Zhao, X. Pi and K. W. See, ACS nano, 2014, 8, 10019-10025

work page 2014

[15] [15]

Z. Ni, H. Zhong, X. Jiang, R. Quhe, G. Luo, Y. Wang, M. Ye, J. Yang, J. Shi and J. Lu, Nanoscale, 2014, 6, 7609-7618

work page 2014

[16] [16]

Botari, E

T. Botari, E. Perim, P. Autreto, A. Van Duin, R. Paupitz and D. Galvao, Physical Chemistry Chemical Physics , 2014, 16, 19417-19423

work page 2014

[17] [17]

G. P. Pun and Y. Mishin, Physical Review B , 2017, 95, 224103

work page 2017

[18] [18]

Rouhi, Computational Materials Science, 2017, 131, 275- 285

S. Rouhi, Computational Materials Science, 2017, 131, 275- 285

work page 2017

[19] [19]

J. Sun, A. Ruzsinszky and J. P. Perdew, Physical review letters, 2015, 115, 036402

work page 2015

[20] [20]

Peng, Z.-H

H. Peng, Z.-H. Yang, J. P. Perdew and J. Sun, Physical Review X, 2016, 6, 041005

work page 2016

[21] [21]

A. V. Krukau, O. A. Vydrov, A. F. Izmaylov and G. E. Scuseria, The Journal of chemical physics, 2006, 125, 224106

work page 2006

[22] [22]

Kresse and J

G. Kresse and J. Furthmüller, Physical review B , 1996, 54, 11169

work page 1996

[23] [23]

PE, Phys Rev B Condens Matter, 1994, 50, 17953-17979

B. PE, Phys Rev B Condens Matter, 1994, 50, 17953-17979

work page 1994

[24] [24]

Momma and F

K. Momma and F. Izumi, Journal of Applied Crystallography, 2011, 44, 1272-1276

work page 2011

[25] [25]

A. D. Kulkarni, D. G. Truhlar, S. Goverapet Srinivasan, A. C. Van Duin, P. Norman and T. E. Schwartzentruber, The Journal of Physical Chemistry C, 2012, 117, 258-269

work page 2012

[26] [26]

A. C. Van Duin, S. Dasgupta, F. Lorant and W. A. Goddard, The Journal of Physical Chemistry A, 2001, 105, 9396-9409

work page 2001

[27] [27]

Jose and A

D. Jose and A. Datta, The Journal of Physical Chemistry C , 2012, 116, 24639-24648

work page 2012

[28] [28]

Y. He, H. Li, F. Wei, J. Qi, Q. Meng and Y. Sui, Computational Materials Science, 2017, 134, 153-159

work page 2017

[29] [29]

J. K. Ellis, M. J. Lucero and G. E. Scuseria, Applied Physics Letters, 2011, 99, 261908

work page 2011

[30] [30]

Y. Cai, G. Zhang and Y.-W. Zhang, Scientific reports, 2014, 4, 6677

work page 2014

[31] [31]

Cranford and M

S. Cranford and M. J. Buehler, Modelling and Simulation in Materials Science and Engineering, 2011, 19, 054003

work page 2011

[32] [32]

X. Chen, C. Yi and C. Ke, Applied Physics Letters, 2015, 106, 101907

work page 2015

[33] [33]

Y. Y. Zhang and Y. Gu, Computational Materials Science , 2013, 71, 197-200. Supplementary information Table S1 Optimized structural parameters and cohesive energy of multilayer slicene with low buckled and planar morphology . Symbols of b, h, Δ and Ec represent lattice constant, distance between layers, buckling length and cohesive energy calculated with ...

work page 2013

[34] [34]

Botari, E

T. Botari, E. Perim, P . Autreto, A. Van Duin, R. Paupitz and D. Galvao, Physical Chemistry Chemical Physics, 2014, 16, 19417-19423

work page 2014