• 文献标题:   Antiaromatic holes in graphene and related graphite defects
  • 文献类型:   Article
  • 作  者:   DIAS JR, AIHARA J
  • 作者关键词:   coronoid circulene hydrocarbon, mo calculation, topological resonance energy, graphene defect, circumscribing, polycyclic hydrocarbon
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976
  • 通讯作者地址:   Univ Missouri
  • 被引频次:   11
  • DOI:   10.1080/00268970902724948
  • 出版年:   2009

▎ 摘  要

New examples of polycyclic alternant hydrocarbon (PAH) series having doubly degenerate zero eigenvalues (NBMOs) are presented and their electronic and topological characteristics studied. The lowest singlet-states of these PAHs have exceptionally large macrocyclic antiaromatic contributions. Antiaromatic holes in graphene cones and saddles are defined as those holes with inner perimeters corresponding to 4annulene-, 8annulene-, and 12annulene-shaped polygons in which the corresponding molecule has doubly degenerate zero eigenvalues.