We present a semi-anisotropic interfacial potential (SAIP) designed to classically describe the interaction between gold and two-dimensional (2D) carbon allotropes such as graphene, fullerenes, or hydrocarbon molecules. The potential is able to accurately reproduce dispersion corrected density functional theory (DFT+D3) calculations performed over selected configurations: a flat graphene sheet, a benzene molecule, and a C60 fullerene, physisorbed on the Au(111) surface. The effects of bending and of hydrogen passivation on the potential terms are discussed. The presented SAIP potential provides a noticeable improvement in the state-of-the-art description of Au-C interfaces. Also, its functional form is suitable to describe the interfacial interaction between other 2D and bulk materials.
@article{arxiv.2109.14302,
title = {Registry dependent potential for interfaces of gold with graphitic systems},
author = {Wengen Ouyang and Oded Hod and Roberto Guerra},
journal= {arXiv preprint arXiv:2109.14302},
year = {2021}
}