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Influence of orbital hybridization on the atomic and electronic structures in hydrogenated monolayer graphene

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Abstract

The relation of orbital hybridization between graphene and an adsorbate to the atomic and electronic structures of monolayer graphene was studied using first-principles calculations, where hydrogenated graphene was used as a prototype. The atomic and electronic structures of hydrogenated graphene were calculated as functions of the distance between graphene and hydrogen. The hybridization gap between the s orbital of hydrogen and the π orbital of graphene was tuned by changing the distance. The effect of the hybridization gap on the energy gap at the Dirac energy and the atomic structure deformation of graphene was schematically investigated, particularly when hydrogen breaks the in-plane symmetry.

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Authors and Affiliations

  1. BK21 Physics Research Division, Sungkyunkwan University, Suwon, 440-746, Korea

    B. G. Shin & D. H. Oh

  2. BK21 Physics Research Division and Samsumg-SKKU Graphene Center, Sungkyunkwan University, Suwon, 440-746, Korea

    J. R. Ahn

Authors
  1. B. G. Shin
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  2. D. H. Oh
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  3. J. R. Ahn
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Correspondence to J. R. Ahn.

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Shin, B.G., Oh, D.H. & Ahn, J.R. Influence of orbital hybridization on the atomic and electronic structures in hydrogenated monolayer graphene. Journal of the Korean Physical Society 60, 816–820 (2012). https://doi.org/10.3938/jkps.60.816

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  • DOI: https://doi.org/10.3938/jkps.60.816

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