• 文献标题:   Modelling magnetism of C at O and B monovacancies in graphene
  • 文献类型:   Article
  • 作  者:   KALONI TP, KAHALY MU, FACCIO R, SCHWINGENSCHLOGL U
  • 作者关键词:  
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   KAUST
  • 被引频次:   31
  • DOI:   10.1016/j.carbon.2013.07.062
  • 出版年:   2013

▎ 摘  要

The presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the electronic properties of defective graphene for O and B decoration. Phonon calculations allow us to address directly the stability of the systems under study. We show that it is possible to obtain magnetic solutions with and, without dangling bonds, demonstrating that C magnetism can be achieved in the presence of B and O. (C) 2013 Elsevier Ltd. All rights reserved.