• 文献标题:   Spin-Density Localization in Graphene at Boundaries and at Vacancy Defects
  • 文献类型:   Article
  • 作  者:   GOSWAMI T, PANDA A, KLEIN DJ
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Texas A M Univ
  • 被引频次:   3
  • DOI:   10.1021/acs.jpcc.8b11736
  • 出版年:   2019

▎ 摘  要

The degree of localization of nonbonding orbitals (and the related spin density) in defected or decorated graphenic materials is addressed. For a defect consisting of a translationally symmetric boundary, such orbitals (if they occur) appear to be exponentially localized at the boundary, with the range correlating with the "mobility gap" at the corresponding wave vector. For a defect consisting of vacancies of one or more nearby sites, such orbitals (if they occur) appear to be localized around the defect with a power-law decay away from the defect. Moreover, a simple criterion for such defect-localized orbitals, as well as some characteristics and possible consequences of the nonbonding defect-localized orbitals, is noted.