First-principles investigation of the influence of adsorbed atom on the defect and impurity substitute graphene View Full Text


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Article Info

DATE

2013-08

AUTHORS

Kengo Nakada, Akira Ishii, Natsumi Yamamoto

ABSTRACT

We report ab initio calculations of atom substitute in the graphene and atomic adsorption on the graphene with the defect. We calculated local stable structure, the bond energy and magnetic moment when N, Al, Ga and In atom are adsorbed to the point defect graphene. The structure of N atom substitution in the defect site of graphene is the most stable configuration. Magnetic emerges in a point defect, but it disappears by this substitute. Binding energy of the N atomic adsorption on the defect graphene is very highly 14.0 eV. This bond energy is even larger than the bond energy of N2 molecules. Furthermore, N, Al, Ga and In atom are adsorbed on N substituted. We calculated bond energy and the migration energy in the adsorption of these adatom. When adatom is adsorbed on N atom substituted graphene, bond energy and tendency of the migration energy are tendency same as the graphene without defect. These calculation result suggests that a recoverability of defected graphene is possible using the N atomic adsorption substitutionally at the defect. More... »

PAGES

296-298

References to SciGraph publications

  • 2007-03. The rise of graphene in NATURE MATERIALS
  • Identifiers

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    http://scigraph.springernature.com/pub.10.3938/jkps.63.296

    DOI

    http://dx.doi.org/10.3938/jkps.63.296

    DIMENSIONS

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