Registry dependent potential for interfaces of gold with graphitic systems

2021/09/29 by Wengen Ouyang, Ouyang, Wengen, Oded Hod +3 · 1 citation
Materials Science · Physics and Astronomy · #Chemical and Physical Properties of Materials #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.2109.14302

openalex publication_date 2021/09/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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 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.

Citations

• Generalized Gradient Approximation Made Simple
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Cited by

• Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials

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