• 文献标题:   Quenching of local magnetic moment in oxygen adsorbed graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   VEIGA RGA, MIWA RH, SRIVASTAVA GP
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Univ Fed Uberlandia
  • 被引频次:   27
  • DOI:   10.1063/1.2937453
  • 出版年:   2008

▎ 摘  要

The electronic and magnetic properties of oxidized zigzag and armchair graphene nanoribbons, with hydrogen passivated edges, have been investigated from ab initio pseudopotential calculations within the density functional scheme. The oxygen molecule in its triplet state is adsorbed most stably at the edge of a zigzag nanoribbon. The Stoner metallic behavior of the ferromagnetic nanoribbons and the Slater insulating (ground state) behavior of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. The formation of a spin-paired C-O bond drastically reduces the local atomic magnetic moment of carbon at the edge of the ferromagnetic zigzag ribbon. (C) 2008 American Institute of Physics.