Registry dependent potential for interfaces of gold with graphitic systems

TL;DR

This paper introduces a semi-anisotropic interfacial potential (SAIP) for accurately modeling gold and 2D carbon systems, improving upon previous methods and applicable to various interfaces.

Contribution

The paper presents a new SAIP that accurately reproduces DFT+D3 results for gold-graphene interfaces, with a flexible form suitable for other 2D/bulk material interactions.

Findings

SAIP accurately reproduces DFT+D3 calculations

Improves modeling of Au-C interfaces

Applicable to various 2D and bulk materials

Abstract

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 C$_{60}$ 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.