• 文献标题:   Is graphene aromatic?
  • 文献类型:   Article
  • 作  者:   POPOV IA, BOZHENKO KV, BOLDYREV AI
  • 作者关键词:   graphene, aromaticity, adaptive natural density partitioning adndp, chemical bonding, electronic aromaticity indice, multicenter indice mci
  • 出版物名称:   NANO RESEARCH
  • ISSN:   1998-0124
  • 通讯作者地址:   Peoples Friendship Univ Russia
  • 被引频次:   63
  • DOI:   10.1007/s12274-011-0192-z
  • 出版年:   2012

▎ 摘  要

We analyze the chemical bonding in graphene using a fragmental approach, the adaptive natural density partitioning method, electron sharing indices, and nucleus-independent chemical shift indices. We prove that graphene is aromatic, but its aromaticity is different from the aromaticity in benzene, coronene, or circumcoronene. Aromaticity in graphene is local with two pi-electrons delocalized over every hexagon ring. We believe that the chemical bonding picture developed for graphene will be helpful for understanding chemical bonding in defects such as point defects, single-, double-, and multiple vacancies, carbon adatoms, foreign adatoms, substitutional impurities, and new materials that are derivatives of graphene.