Simulation of the Interaction of Graphene with a Copper Surface Using a Modified Morse Potential

A new carbon–copper interaction potential is proposed to simulate the moiré structure of graphene on the copper surface. It is shown that the resulting moiré structure is in qualitative agreement with scanning tunneling microscopy images. The thickness of the moiré structure and the binding energy of graphene with the surface agree within the error with the existing experimental data. The proposed potential can also be used to simulate the diffusion of copper atoms over the graphene surface. The diffusion of an atom and a copper dimer in a wide temperature range is studied. It is found that the contribution of the vibrational free energy of copper atoms should be taken into account when simulating diffusion.