Semianisotropic Interfacial Potential for Interfaces between Metal and 2D Carbon Allotrope

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, including binding energy (BE) curves and sliding potential energy surfaces (PES) across various configurations utilizing both periodic and open boundary conditions. Furthermore, our benchmarking extends to out-of-plane corrugation of moiré superlattices formed at metal(111)/graphene heterointerfaces, demonstrating good alignment with experimental data, while the calculated phonon spectra match the calculated DFT results. The SAIP approach introduced in this study opens new avenues for accurate simulations and analysis of metal/graphene interfaces, extending its utility to the exploration of interfacial interactions in various other 2D and bulk materials.