• 文献标题:   First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate
  • 文献类型:   Article
  • 作  者:   YU DQ, ZHANG ZH
  • 作者关键词:   armchairedge graphene nanoribbon, first principles calculation, energy band gap
  • 出版物名称:   ACTA PHYSICA SINICA
  • ISSN:   1000-3290
  • 通讯作者地址:   Peking Univ
  • 被引频次:   1
  • DOI:  
  • 出版年:   2011

▎ 摘  要

Based on the density functional theory, first principles calculations have been performed to study interaction of armchair-edge graphene nanoribbons and their graphite substrates. As a result, it has been found that the interaction gives rise to deformation of the graphene nanoribbons and the graphite substrates, and the deformed graphene nanoribbons have the energy band structures with band gaps smaller than those of the isolatedones.