• 文献标题:   Edges Bring New Dimension to Graphene Nanoribbons
  • 文献类型:   Article
  • 作  者:   GUNLYCKE D, LI JW, MINTMIRE JW, WHITE CT
  • 作者关键词:   graphene nanoribbon, band gap, twist, density functional theory, huckel, tight binding
  • 出版物名称:   NANO LETTERS
  • ISSN:   1530-6984
  • 通讯作者地址:   USN
  • 被引频次:   57
  • DOI:   10.1021/nl102034c
  • 出版年:   2010

▎ 摘  要

Chemistry at the edges of saturated graphene nanoribbons can cause ribbons to leave the plane and form three-dimensional helical structures. Calculations, based on density functional theory and enabled by adopting helical symmetry, show that F-terminated armchair ribbons are intrinsically twisted in helices, unlike flat H-terminated strips. Twisting ribbons of either termination couple the conduction and valence bands, resulting in band gap modulation. This electromechanical response could be exploited in switches and sensor applications.