TY - JOUR
T1 - Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems
AU - Ouyang, Wengen
AU - Hod, Oded
AU - Guerra, Roberto
N1 - Publisher Copyright:
©
PY - 2021/11/9
Y1 - 2021/11/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85118897905&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.1c00622
DO - 10.1021/acs.jctc.1c00622
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C2 - 34711058
AN - SCOPUS:85118897905
SN - 1549-9618
VL - 17
SP - 7215
EP - 7223
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 11
ER -