• 文献标题:   Reconstruction of carbon atoms around a point defect of a graphene: a hybrid quantum/classical molecular-dynamics simulation
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   KOWAKI Y, HARADA A, SHIMOJO F, HOSHINO K
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984
  • 通讯作者地址:   Hiroshima Univ
  • 被引频次:   2
  • DOI:   10.1088/0953-8984/21/6/064202
  • 出版年:   2009

▎ 摘  要

We have investigated the rearrangement of carbon atoms around a point defect of a graphene using a hybrid ab initio/classical molecular-dynamics (MD) simulation method, in which 36 carbon atoms surrounding a point defect are treated by the ab initio MD method and the other 475 carbon atoms relatively far from the point defect are treated by the classical MD method. We have confirmed a formation of a 5-1DB defect (a pentagon and a dangling bond) from the time dependence of atomic configurations and electron density distributions obtained by our simulation. We have found that the pentagon is formed in two different positions around the point defect, and that the two positions appear alternately during the simulation, the frequency of which increases with increasing temperature.