• 文献标题:   Influence of line defects on relaxation properties of graphene: A molecular dynamics study
  • 文献类型:   Article
  • 作  者:   YIN JR, WU WH, XIE W, DING YH, ZHANG P
  • 作者关键词:   graphene, relaxation propertie, line defect, molecular dynamics simulation
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Xiangtan Univ
  • 被引频次:   8
  • DOI:   10.1016/j.physe.2014.12.015
  • 出版年:   2015

▎ 摘  要

The relaxation properties of single layer graphene sheets containing line defects were investigated using molecular dynamics simulation with AIROBE bond-order interatomic potential. The dynamic evolution of graphene sheets during relaxation condition was analyzed. The simulation results show that the single layer graphene sheets are not perfectly flat in an ideal state, and the graphene sheet shows a significant corrugations at the verge of sheet. The graphene sheet is bent with the line defects at the end of the sheet, and the extent of this bend also increases with the increase of the defect number. Furthemore, the graphene sheet transforms into a paraboloid with the line defects at the middle of the sheet. (C) 2014 Elsevier B.V. All rights reserved.