Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies
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.
Szymon Winczewski, Mohamad Yousef Shaheen, Jarosław Rybicki. (2018). Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies, 126, 165-175. https://doi.org/10.1016/j.carbon.2017.10.002
wyświetlono 12 razy