• 文献标题:   Formation of atomic carbon chains from graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   HOBI E, PONTES RB, FAZZIO A, DA SILVA AJR
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Univ Sao Paulo
  • 被引频次:   37
  • DOI:   10.1103/PhysRevB.81.201406
  • 出版年:   2010

▎ 摘  要

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes.