First-principle study of magnetism induced by vacancies in graphene
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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Volume (Year): 80 (2011)
Issue (Month): 3 (April)
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