• 文献标题:   Structural, chemical, and dynamical trends in graphene grain boundaries
  • 文献类型:   Article
  • 作  者:   MALOLA S, HAKKINEN H, KOSKINEN P
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Univ Jyvaskyla
  • 被引频次:   149
  • DOI:   10.1103/PhysRevB.81.165447
  • 出版年:   2010

▎ 摘  要

Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.