The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

Here we present a density-functional theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion-related terms (DFT-D) in treating the interaction of graphene and metal surfaces, exemplified by the graphene/Ni(111) system. The Perdew–Burke–Ernzerhof exchange–correlation functional is used as basis, on top of which we tested the family of Grimme corrections (D2 and D3, including Becke–Johnson damping and the...