▎ 摘　　要

Fluorination of graphene is one of the most effective methods to improve the corrosion protection ofgraphene coatings. In this work, the diffusion and penetration behaviors of O atoms on fully fluorinatedgraphene (CF) and partially fluorinated graphene (C4F) are investigated by using the method of searching forNEB transition state . The effects of F atoms on the corrosion resistance of fluorinated graphene films are alsoanalyzed r. The results show that the adsorption of F atoms can effectively inhibit the diffusion of O atoms ongraphene. On C4F, the F atoms are distributed in a para-top position, which greatly increases the surfacediffusion energy barrier of O atoms. Moreover, it is difficult for the adsorbed O atoms to diffuse to different sp2C rings through the obstruction of F atoms. The energy barrier of the horizontal diffusion of O atoms evenreaches 2.69 eV in CF. And with the increase of F atoms, the stable structure of graphene is graduallydestroyed, the ability of C-atom layer to bar the penetration behaviors of O atoms decreases greatly.Furthermore, the interfacial adhesion work of pure graphene, CF and C4F films with Cu(111) surfaces arecalculated, as well as the electronic structures of the composite interface are investigated by using first-principles calculations. The interfacial adhesion work of the Cu/G, Cu/C4F and Cu/CF interfaces are 2.626 J/m2,3.529 J/m2 and 3.559 J/m2, respectively. The calculations show that the bonding of C4F and C4F with Cusubstrate are stronger than pure graphene with Cu substrate, and the interfacial adhesion work increases withthe augment of F atom adsorption concentration. The calculation of the density of states also conforms that theinteraction between Cu and C atoms of the Cu/C4F interface is stronger than that at the Cu/CF interface.Bader charge analysis shows that the charge transfer at the Cu/C4F interface and the Cu/CF interface increasecomparing with that at the Cu/G interface, and Cu/C4F interface has more charge transfer, in which Cu-C bonds are formed