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

@article{Yi2017ContrastingDB,
  title={Contrasting diffusion behaviors of O and F atoms on graphene and within bilayer graphene.},
  author={Seho Yi and Jin-Ho Choi and Hyun-Jung Kim and Chul Hong Park and Jun-Hyung Cho},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 13},
  pages={
          9107-9112
        }
}
Chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations including van der Waals interactions, we present a comparative study of the diffusion characteristics of oxygen (O) and fluorine (F) atoms both on graphene and between the layers of bilayer graphene. We find that the calculated diffusion barrier for the O atom increases slightly from 0.81 eV on graphene to 0.85 eV within bilayer… 
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