Molecular dynamics simulation of graphene on Cu (111) with different Lennard-Jones parameters
Faculty of Physics, Lomonosov Moscow State University, 119991 Moscow, Russia
Received: 6 May 2016
Received in final form: 21 July 2016
Published online: 10 October 2016
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. The range of Lennard-Jones parameters which correspond to the binding energies and the binding distances calculated via ab initio methods was found. 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. We have found minima of the binding energy which can be related to experimentally observed Moiré superstructures.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2016