• 文献标题:   First-principle study of magnetism induced by vacancies in graphene
  • 文献类型:   Article
  • 作  者:   DAI XQ, ZHAO JH, XIE MH, TANG YN, LI YH, ZHAO B
  • 作者关键词:  
  • 出版物名称:   EUROPEAN PHYSICAL JOURNAL B
  • ISSN:   1434-6028 EI 1434-6036
  • 通讯作者地址:   Henan Normal Univ
  • 被引频次:   40
  • DOI:   10.1140/epjb/e2011-10955-x
  • 出版年:   2011

▎ 摘  要

Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet.