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.

Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems / W. Ouyang, O. Hod, R. Guerra. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 17:11(2021 Nov 09), pp. 7215-7223. [10.1021/acs.jctc.1c00622]

Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems

R. Guerra
Ultimo
2021-11-09

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 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.
Settore FIS/03 - Fisica della Materia
PRIN201719NMANI_01 - Understanding and Tuning FRiction through nanOstructure Manipulation (UTFROM) - MANINI, NICOLA - PRIN2017 - PRIN bando 2017 - 2019
28-ott-2021
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/891859
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