We develop a set of computationally efficient and accurate interatomic interactions for an atomistic simulation of the properties of graphene on nickel surface. The approach is based on the modified embedded atom method (MEAM) for the C-C and Ni-Ni interactions, and a Morse-type potential, which takes the surface configuration into account, for the Ni-C interactions. Our focus is on the Ni-111 crystallographic surface interfaced with graphene in top-fcc, top-hcp, and hcp-fcc initial configurations. We calculate the equilibrium binding energy and intersurface distance and demonstrate very good agreement with previous experimental and ab initio data obtained using density functional theory (DFT). We then utilize this approach in a molecular statics simulation of a nanoscale electrical interconnect. The interconnect consists of two nickel contacts and a graphene ribbon (over 11,000 atoms overall). In particular, we quantify the graphene lattice distortions by mapping strains, as well as out-of-plane atomic displacements on a grid, throughout the simulated interconnect.
Citation: Physical Review B
Pub Type: Journals
graphene, metal surface, interatomic interaction, atomistic simulation, molecular statics, molecular dynamics, forcefield