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  • 文献标题:   Magnetism and structure at vacant lattice sites in graphene
  • 文献类型:   Article
  • 作　　者:   DHARMAWARDANA MWC, ZGIERSKI MZ
  • 作者关键词:   graphene, vacancie, magnetism, nanostructure, defect, metalinsulator, phase transition, densityfunctional theory, spinpolarized ground state
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Natl Res Council Canada
  • 被引频次:   29
  • DOI:   10.1016/j.physe.2008.06.007
  • 出版年:   2008

▎ 摘　　要

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods applied to finite- as well as periodic simulation cells. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non-planar only for finite segments. Systems containing periodic arrays of vacancies display magnetic transitions and metal-insulator transitions. Crown Copyright (C) 2008 Published by Elsevier B.V. All rights reserved.