Adsorption of graphene to metal (111) surfaces using the exchange-hole dipole moment model

Abstract

Graphene has a unique electronic structure and excellent tribological properties. A promising method for graphene production involves depositing vaporized carbon on metal substrates, which can also be used to modify graphene's electronic structure through charge transfer. In this work, graphene adsorption on the (111) surface of seven metals (Al, Cu, Ag, Au, Ni, Pd, and Pt) is investigated computationally using density-functional theory with the exchange-hole dipole moment (XDM) dispersion correction. Two distinct graphene-metal orientations, corresponding to 0∘ and 30∘ relative rotation of the graphene layer, are considered to investigate how lattice mismatch affects adsorption. Our results reproduce reference data from the random-phase approximation more closely than other dispersion-corrected density functionals, confirming that XDM is an excellent method for surface chemistry. The rotational orientation of graphene is found to strongly affect its interaction with the substrate. There is an energetic drive for graphene to align with the metal lattice, particularly for Pd and Pt, which causes the formation of multiple Moiré patterns, in agreement with experimental observations.