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 |
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Pages (from-to) | 165-175 |
Number of pages | 11 |
Journal | Carbon |
Volume | 126 |
Early online date | 3 Oct 2017 |
DOIs | |
Publication status | Published - 1 Jan 2018 |
Keywords
- UT-Hybrid-D