Moire Structures in Graphene on Cu (111) Substrate: Computer Simulation

Abstract

The article focuses on computer simulations of moire patterns in graphene film on a copper substrate. The surface potential simulates the influence of the substrate on the graphene film. The substrate potential is calculated from the Lennard-Jones paired potential. The interaction between carbon atoms is also determined by the Lennard-Jones potential. It is shown that for two-dimensional structures the parameters of the pair potential differ from the three-dimensional analogue. The simulation results in moire structures in the graphene film. We perform calculations for different orientation angles of graphene relative to the crystal lattice Cu(111). The moire superlattice period decreases with increasing angle between the bond directions of the graphene atoms and the main crystal lattice directions of the substrate. The results of the calculations are in good agreement with the experimental data.