• 文献标题:   Perpendicular growth of carbon chains on graphene from first-principles
  • 文献类型:   Article
  • 作  者:   ATACA C, CIRACI S
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Bilkent Univ
  • 被引频次:   37
  • DOI:   10.1103/PhysRevB.83.235417
  • 出版年:   2011

▎ 摘  要

Based on first-principles calculations we predict a peculiar growth process, where carbon adatoms adsorbed to graphene readily diffuse above room temperature and nucleate segments of linear carbon chains attached to graphene. These chains grow longer on graphene through insertion of carbon atoms one at a time from the bottom end and display a self-assembling behavior. Eventually, two allotropes of carbon, namely graphene and cumulene, are combined to exhibit important functionalities. The segments of carbon chains on graphene become chemically active sites to bind foreign atoms or large molecules. When bound to the ends of carbon chains, transition metal atoms, Ti, Co, and Au, attribute a magnetic ground state to graphene sheets and mediate stable contacts with interconnects. We showed that carbon chains can grow also on single-wall carbon nanotubes.