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Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies
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 e namely the Tersoff-type potential proposed by Erhart and Albe in 2005 e 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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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
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CARBON
no. 126,
pages 165 - 175,
ISSN: 0008-6223 - Language:
- English
- Publication year:
- 2018
- Bibliographic description:
- Winczewski S., Shaheen M., Rybicki J.: Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies// CARBON. -Vol. 126, (2018), s.165-175
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.carbon.2017.10.002
- Verified by:
- Gdańsk University of Technology
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