• 文献标题:   The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
  • 文献类型:   Article
  • 作  者:   CUSINATO L, EVANGELISTI S, LEININGER T, MONARI A
  • 作者关键词:  
  • 出版物名称:   ADVANCES IN CONDENSED MATTER PHYSICS
  • ISSN:   1687-8108 EI 1687-8124
  • 通讯作者地址:   Univ Toulouse
  • 被引频次:   2
  • DOI:   10.1155/2018/9097045
  • 出版年:   2018

▎ 摘  要

This paper presents a tight binding and ab initio study of finite graphene nanostructures. The attention is focused on three types of regular convex polygons: triangles, rhombuses, and hexagons, which are the most simple high-symmetry convex structures that can be ideally cut out of a graphene layer. Three different behaviors are evidenced for these three classes of compounds: closed-shells for hexagons; low-spin open-shells for rhombuses; high-spin open-shells for triangles.