Magnetism of substitutional Fe impurities in graphene nanoribbons

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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3520149]