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First-principle study of magnetism induced by vacancies in graphene

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  • X. Q. Dai

    ()

  • J. H. Zhao

    ()

  • M. H. Xie
  • Y. N. Tang
  • Y. H. Li
  • B. Zhao
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    Abstract

    Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

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    Bibliographic Info

    Article provided by Springer in its journal The European Physical Journal B.

    Volume (Year): 80 (2011)
    Issue (Month): 3 (April)
    Pages: 343-349

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    Handle: RePEc:spr:eurphb:v:80:y:2011:i:3:p:343-349

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