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 – 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.