The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential

Abstract

The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene (gr), is challenging because of the lack of an adequate interface potential. Instead of the widely used Lennard‐Jones potential for weak and long‐range interactions, we use a newly parameterized Tersoff potential for gr/Ru(0001) system. The new interfacial force field provides adequate moire superstructures in accordance with scanning tunneling microscopy images and with density functional theory (DFT) results. In particular, the corrugation of ξ ≈ 1.0 ± 0.2 Å is found that is somewhat smaller than found by DFT approaches (ξ ≈ 1.2 Å) and is close to scanning tunneling microscope measurements (ξ ≈ 0.8 ± 0.3 Å). The new potential could open the way toward large‐scale simulations of supported gr with adequate moire supercells in many fields of gr research. Moreover, the new interface potential might provide a new strategy in general for obtaining accurate interaction potentials for weakly bound adhesion in large‐scale systems in which atomic dynamics is inaccessible yet by accurate DFT calculations. Copyright © 2013 John Wiley & Sons, Ltd.