• 文献标题:   Electron localizability and polarizability in tight-binding graphene nanostructures
  • 文献类型:   Article
  • 作  者:   EVANGELISTI S, BENDAZZOLI GL, MONARI A
  • 作者关键词:   graphene, nanostructure, polarizability, modern theory of conductivity
  • 出版物名称:   THEORETICAL CHEMISTRY ACCOUNTS
  • ISSN:   1432-881X EI 1432-2234
  • 通讯作者地址:   Univ Bologna
  • 被引频次:   17
  • DOI:   10.1007/s00214-009-0700-3
  • 出版年:   2010

▎ 摘  要

Graphene nanostructures are analyzed in the framework of the modern theory of conductivity (Resta in J Chem Phys 124:104104, 2006), and the metallic character of the systems is analyzed and discussed. The electronic wavefunction is studied by using a tight-binding approximation. In particular, we focus our attention on nanostructures having hexagonal shapes and D (2h) symmetry. Band structure, specific (i.e., per-atom) polarizability and localizability (or localization tensor) have been numerically computed for several structures. The different behavior of the three parameters, is analyzed, as well as their usefulness in assesing the metal character of a system. A special emphasis is devoted to the discussion of the rather surprising behavior of the specific polarizability.