Published in
American Institute of Physics, The Journal of Chemical Physics, 2(134), p. 024704
DOI: 10.1063/1.3520149
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Magnetism of substitutional Fe impurities in graphene nanoribbons
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Abstract
Using the generalized gradient approximation to exchange and correlation, we perform density functional calculations on an Fe atom at a single vacancy of graphene nanoribbons. Our results show that, after relaxation, the Fe atom is magnetic, in contrast to the behavior recently found for Fe at a single vacancy of the graphene sheet.