Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

Szymon Winczewski* (Corresponding Author), Mohamad Yousef Shaheen, Jarosław Rybicki

*Corresponding author for this work

    Research output: Contribution to journalArticleAcademicpeer-review

    14 Citations (Scopus)

    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 languageEnglish
    Pages (from-to)165-175
    Number of pages11
    JournalCarbon
    Volume126
    Early online date3 Oct 2017
    DOIs
    Publication statusPublished - 1 Jan 2018

    Keywords

    • UT-Hybrid-D

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