Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5431498 | Carbon | 2018 | 11 Pages |
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.
Graphical abstractDownload high-res image (443KB)Download full-size image
Related Topics
Physical Sciences and Engineering
Energy
Energy (General)
Authors
Szymon Winczewski, Mohamad Yousef Shaheen, JarosÅaw Rybicki,