First-principles study of coronene adsorption on hexagonal boron nitride substrate

Abstract

The adsorption energy of coronene on hexagonal boron nitride (h-BN) substrate has been calculated using the first-principles calculation with van der Waals interaction. As a benchmark for validating our computational calculations, the adsorption energy of coronene on graphene was also calculated. Our calculations indicate that the adsorption energy of the AB-stacked configuration of coronene on h-BN, where N-atom is located below the center of coronene, is slightly larger than the adsorption energy of that on graphene substrate, and consequently the AB-stacked coronene on h-BN can be pinned to a specific in-plane rotation angle at room temperature. A simple explanation of the stable coronene configuration is provided in terms of the repulsive interaction with substrates.