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

TL;DR

This study uses molecular dynamics simulations to optimize Lennard-Jones parameters for accurately modeling graphene on Cu(111), capturing binding properties and Moiré superstructures.

Contribution

It introduces a fitting approach for Lennard-Jones parameters that reproduces experimental binding energies, distances, and superstructures in graphene-Cu(111) systems.

Findings

Optimized Lennard-Jones parameters match experimental binding energy and distance.

The model reproduces observed Moiré superstructures.

Binding energy, distance, and graphene thickness depend on potential parameters and rotation angle.

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.