First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces

The binding energy, bond length, projected density of states and differential charge density of graphene–metal interfaces are investigated using a first-principles method in which a single layer graphene is adsorbed on the low-index metal surfaces such as the (111), (110) and (100) surfaces. The bond length results show the graphene sheet has a different degree of buckling after graphene is adsorbed on the (110) and (100) surfaces of metals. The projected density of states and the differential charge density results confirm the adsorption of graphene on the Ni(111), Co(111), Ni(110), Co(110) and Cu(110) surfaces is chemisorption due to the strong orbital coupling effect and the obvious charge accumulation between the carbon and metal atoms, while the adsorption of graphene on the Cu(111) surface is physical adsorption owing to the absence of the orbital coupling effect and the charge accumulation between the carbon and Cu atoms. Interestingly, the adsorption of graphene on the (100) surface of Ni, Co and Cu is all physical and chemical mixed adsorption because there are the strong orbital coupling effect and the apparent charge accumulation between the carbon and metal atoms in some parts of these surfaces while there are almost no orbital coupling effects and charge accumulation between the carbon and metal atoms in other parts.