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arXiv · 2109.14302

Registry dependent potential for interfaces of gold with graphitic systems

Wengen Ouyang·Oded Hod·Roberto Guerra
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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.

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Wengen Ouyang, Oded Hod, Roberto Guerra. 2021-09-29. Registry dependent potential for interfaces of gold with graphitic systems. https://arxiv.org/abs/2109.14302

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