Tersoff potential with improved accuracy for simulating graphene in molecular dynamics environment

Abstract

Graphene is an elementary unit for various carbon based nanostructures. The recent technological developments have made it possible to manufacture hybrid and sandwich structures with graphene. In order to model these nanostructures in atomistic scale, a compatible interatomic potential is required to successfully model these nanostructures. In this article, an interatomic potential with modified cut-off function for Tersoff potential was proposed to avoid overestimation and also to predict the realistic mechanical behavior of single sheet of graphene. In order to validate the modified form of cut-off function for Tersoff potential, simulations were performed with different set of temperatures and strain rates, and results were made to compare with available experimental data and molecular dynamics simulation results obtained with the help of other empirical interatomic potentials.