• 文献标题:   Magnetism of Single Vacancies in Rippled Graphene
  • 文献类型:   Article
  • 作  者:   SANTOS EJG, RIIIKONEN S, SANCHEZPORTAL D, AYUELA A
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Ctr Mixto CSIC UPV EHU
  • 被引频次:   32
  • DOI:   10.1021/jp300861m
  • 出版年:   2012

▎ 摘  要

Using First-principles calculations, the dependence in the properties of the monovacancy of graphene under rippling controlled by an isotropic strain was determined, with a particular focus on spin moments. At zero strain, the vacancy shows a spin moment of 1.5 mu(B) that increases to similar to 2 mu(B) when the graphene is in tension. The changes are more dramatic under compression in that the vacancy becomes nonmagnetic when graphene is compressed more than 2%. This transition is linked to the structural changes that occur around vacancies and is associated with formation of ripples. For compressions slightly greater than 3%, this rippling leads to formation of a heavily reconstructed vacancy structure consisting of two deformed hexagons and pentagons. Our results suggest that any magnetism induced by vacancies that occurs in graphene can be controlled by applying strain.