Semianisotropic Interfacial Potential for Interfaces between Metal and 2D Carbon Allotrope
Yuanpeng Yao,
Bozhao Wu,
Ze Liu
et al.
Abstract:A semianisotropic interfacial potential (SAIP) is proposed for the accurate description of the complex van der Waals (vdW) interaction between noble metal surfaces (Cu, Ag, Au, Pt) and two-dimensional (2D) carbon allotrope (including graphene, benzene, and supercoronene). This interfacial force field is carefully benchmarked against many-body-dispersive (MBD) corrected density functional theory (DFT) calculations. The parametrization of SAIP demonstrates excellent agreement with reference DFT calculations, inc… Show more
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