Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

Szymon Winczewski; Mohamad Yousef Shaheen; Jarosław Rybicki

doi:10.1016/j.carbon.2017.10.002

Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

Szymon Winczewski^* (Corresponding Author), Mohamad Yousef Shaheen, Jarosław Rybicki

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

We test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential – namely the Tersoff-type potential proposed by Erhart and Albe in 2005 – which is able to correctly describe all the important features of penta-graphene. We show that this potential gives structural, mechanical and energetic parameters which are in accordance with the previously reported ab initio results.

Original language	English
Pages (from-to)	165-175
Number of pages	11
Journal	Carbon
Volume	126
Early online date	3 Oct 2017
DOIs	https://doi.org/10.1016/j.carbon.2017.10.002
Publication status	Published - 1 Jan 2018

Keywords

UT-Hybrid-D
n/a OA procedure

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10.1016/j.carbon.2017.10.002

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abstract = "We test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential – namely the Tersoff-type potential proposed by Erhart and Albe in 2005 – which is able to correctly describe all the important features of penta-graphene. We show that this potential gives structural, mechanical and energetic parameters which are in accordance with the previously reported ab initio results.",

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AU - Winczewski, Szymon

AU - Shaheen, Mohamad Yousef

AU - Rybicki, Jarosław

N1 - Elsevier deal

PY - 2018/1/1

Y1 - 2018/1/1

N2 - We test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential – namely the Tersoff-type potential proposed by Erhart and Albe in 2005 – which is able to correctly describe all the important features of penta-graphene. We show that this potential gives structural, mechanical and energetic parameters which are in accordance with the previously reported ab initio results.

AB - We test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential – namely the Tersoff-type potential proposed by Erhart and Albe in 2005 – which is able to correctly describe all the important features of penta-graphene. We show that this potential gives structural, mechanical and energetic parameters which are in accordance with the previously reported ab initio results.

KW - UT-Hybrid-D

KW - n/a OA procedure

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M3 - Article

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SN - 0008-6223

VL - 126

SP - 165

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JO - Carbon

JF - Carbon

ER -

Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

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Keywords

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