• 文献标题:   Exploration of magnetism in armchair graphene nanoribbons with radical groups
  • 文献类型:   Article
  • 作  者:   PAN YF, YANG ZQ
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614
  • 通讯作者地址:   Fudan Univ
  • 被引频次:   11
  • DOI:   10.1016/j.cplett.2011.11.012
  • 出版年:   2011

▎ 摘  要

Magnetism of armchair graphene nanoribbons attached with O, CH(2), or NH radical groups are investigated within the framework of density functional theory. A variety of interesting band structures of semi-metals, spin gapless semiconductors, and semiconductors are obtained. Among the three radical groups considered, CH(2) can induce the strongest magnetism with 2 mu(B) magnetic moment per group. The magnetism is found to come from the unsaturated states on the C atoms at the edges and in the radical groups. No spin polarization is triggered in the ribbons with NH radicals. Our study provides a possible way to carry out d(0) magnetism in armchair graphene nanoribbons. (C) 2011 Elsevier B.V. All rights reserved.