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The chemical modification of graphene with adatoms is of importance fornanoelectronics applications. Based on first-principles density-functionaltheory calculations with including van der Waals interactions, we present acomparative study of the diffusion characteristics of oxygen (O) and fluorine(F) atoms both on graphene and between the layers of bilayer graphene. We findthat O and F atoms have lower binding energies between the layers of bilayergraphene compared to on graphene. Interestingly, the calculated diffusionbarrier for the O atom slightly increases from 0.81 eV on graphene to 0.85 eVwithin bilayer graphene, while that for the F atom significantly decreases from0.30 eV on graphene to 0.18 eV within bilayer graphene. Such contrastingbehaviors of the O and F diffusions within bilayer graphene can be traced totheir different bonding natures: i.e., the O adatom that has a stronglycovalent C$-$O$-$C bonding on the bridge site of the C$-$C bond diffuses on onegraphene layer with a slight interference of the other layer, while the Fadatom that has a weakly ionic F$-$C bonding on top of a C atom easily diffusesby hopping between two graphene layers with accepting more electron chargesfrom the two layers. The present findings have important implications forunderstanding the diffusion processes of F and O atoms on graphene and withinbilayer graphene.

Contrasting diffusion behaviors of O and F atoms on graphene and within bilayer graphene