• 文献标题:   Edge Structures for Nanoscale Graphene Islands on Co(0001) Surfaces
  • 文献类型:   Article
  • 作  者:   PREZZI D, EOM D, RIM KT, ZHOU H, XIAO SX, NUCKOLLS C, HEINZ TF, FLYNN GW, HYBERTSEN MS
  • 作者关键词:   graphene, graphene edge structure, graphene on transition metal, graphene growth on transition metal, scanning tunneling microscopy, density functional theory
  • 出版物名称:   ACS NANO
  • ISSN:   1936-0851 EI 1936-086X
  • 通讯作者地址:   Columbia Univ
  • 被引频次:   38
  • DOI:   10.1021/nn500583a
  • 出版年:   2014

▎ 摘  要

Low-temperature scanning tunneling microscopy measurements and first-principles calculations are employed to characterize edge structures observed for graphene nanoislands grown on the Co(0001) surface. Images of these nanostructures reveal straight well-ordered edges with zigzag orientation, which are characterized by a distinct peak at low bias in tunneling spectra. Density functional theory based calculations are used to discriminate between candidate edge structures. Several zigzag-oriented edge structures have lower formation energy than armchair-oriented edges. Of these, the lowest formation energy configurations are a zigzag and a Klein edge structure, each with the final carbon atom over the hollow site in the Co(0001) surface. In the absence of hydrogen, the interaction with the Co(0001) substrate plays a key role in stabilizing these edge structures and determines their local conformation and electronic properties. The calculated electronic properties for the low-energy edge structures are consistent with the measured scanning tunneling images.