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

The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study of the diffusion characteristics of oxygen (O) and fluorine (F) atom

Authors:   Seho Yi; Jinho Choi; Hyun-Jung Kim; Chul Hong Park; Jun-Hyung Cho
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C7CP00579B
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  • density functional theory
  • atoms
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