• 文献标题:   Aromaticity and cyclic conjugation of three pairs of strongly subspectral series of conjugated molecules as models for graphene armchair and zigzag edges
  • 文献类型:   Article
  • 作  者:   DIAS JR
  • 作者关键词:   aromaticity, cyclic conjugation, graphene edge, strongly subspectral, polyphenylene, polyacene, mo calculation
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976
  • 通讯作者地址:   Univ Missouri
  • 被引频次:   5
  • DOI:   10.1080/00268976.2010.518980
  • 出版年:   2010

▎ 摘  要

It is shown that armchair edges possess greater aromaticity and cyclic conjugation than do zigzag edges in model nanoribbons. These results are consistent with the zigzag graphene edges being more prone to rapid oxidation when oxygen is present than armchair graphene edges. These results were obtained using Aihara's BRE and Bosanac and Gutman's CCE methods for measuring aromaticity of individual rings. New numerical results are given for three pairs of strongly subspectral series.