• 文献标题:   Magnetism of substitutional Fe impurities in graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   LONGO RC, CARRETE J, GALLEGO LJ
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606
  • 通讯作者地址:   Univ Santiago de Compostela
  • 被引频次:   23
  • DOI:   10.1063/1.3520149
  • 出版年:   2011

▎ 摘  要

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]