Registry Dependent Potential for Interfaces of Gold with Graphitic Systems

Registry Dependent Potential for Interfaces of Gold with Graphitic Systems Registry Dependent Potential for Interfaces of Gold with Graphitic Systems

Wengen Ouyang,¹ Oded Hod,² and Roberto Guerra³

1) Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, China.
2) Department of Physical Chemistry, School of Chemistry, The Raymond and Beverly Sackler Faculty of Exact Sciences and The Sackler Center for Computational Molecular and Materials Science, Tel Aviv University, Tel Aviv 6997801, Israel.
3) Center for Complexity and Biosystems, Department of Physics, University of Milan, 20133 Milan, Italy

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.

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