Efficient embedded atom method interatomic potential for graphite and carbon nanostructures

Abstract

A new interatomic potential for graphite and graphene based on embedded atom method is proposed in this paper. Potential parameters were determined by fitting to the equilibrium lattice constants, the binding energy, the vacancy formation energy and elastic constants. The agreement between the calculated properties of graphite and experimental data is very good. In addition, the proposed potential quite accurately reproduces the surface energy of graphite and the binding energies of carbon atom in fullerene C60 and in SWNTs. The proposed potential is computationally more efficient than the existing widely used carbon potentials. It is intended for use in large-scale molecular dynamics simulations of carbon structures.