Molecular dynamics simulation of graphene on Cu(111) with different Lennard-Jones parameters

Abstract

The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy and the binding distance and, at the same time, yielding experimentally observed Moir\'e superstructures. The dependencies of the binding energy, the binding distance and the graphene thickness on the parameters of the potential and the rotational angle are presented.