▎ 摘　　要

Maintaining the superior lubricating properties of graphene under chemical modification requires a deep understanding of the origin of its friction enhancement. In this study, the DFT calculations were performed to investigate the effects of substrate and tip characteristics on the frictional properties of fluorinated graphene (FGr) on Cu(111) and Pt(111) substrates. The calculation results indicate that the fluorination will increase the geometrical corrugation of graphene and a stronger reactivity between graphene and substrate could confine the geometrical corrugation. The indentation calculations of an Ar atom on the FGr on Cu(111) and Pt(111) illustrate that geometrical corrugation contributes dominantly to the sliding potential energy corrugation. With respect to a reactive 10-atom Ir tip sliding on the FGr on Pt(111), the F atom transfers from graphene to the tip and the friction evolves into a fluorinated Ir tip sliding on the FGr. As a result, the work against the normal load to lift the tip over the geometrical corrugation starts to play a crucial role in contributing to the surface friction. Thus, reducing the geometrical corrugation of graphene after fluorination through a stronger reactive substrate provides a feasible avenue to preserve the lubricating properties of graphene.