• 文献标题:   Magnetism in graphene induced by hydrogen adsorbates
  • 文献类型:   Article
  • 作  者:   SLJIVANCANIN Z, BALOG R, HORNEKAER L
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Vinca Inst Nucl Sci 020
  • 被引频次:   17
  • DOI:   10.1016/j.cplett.2012.05.043
  • 出版年:   2012

▎ 摘  要

Applying density functional theory we studied magnetism in partially hydrogenated graphene. We demonstrated that the difference in the number of H atoms adsorbed on two graphene sublattices eta can be used as a parameter to predict stability of hydrogen structures on graphene. All favorable structures with even number of H atoms are non-magnetic, with eta equal to zero. Favorable structures with odd number of H adsorbates have eta equal to one, giving rise to a total magnetic moment of 1 mu(B). Structures with higher eta, including recently proposed graphone, are thermodynamically unfavorable and kinetically unstable at room temperature. (C) 2012 Elsevier B. V. All rights reserved.