Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems

Wengen Ouyang, Oded Hod, Roberto Guerra

Research output: Contribution to journalArticlepeer-review


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 hydrogen passivation on the potential terms are discussed. The presented SAIP provides a noticeable improvement in the state-of-the-art description of Au-C interfaces. Furthermore, its functional form is suitable to describe the interfacial interaction between other 2D and bulk materials.

Original languageEnglish
Pages (from-to)7215-7223
Number of pages9
JournalJournal of Chemical Theory and Computation
Issue number11
StatePublished - 9 Nov 2021


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