• 文献标题:   Correlated Electronic Properties of a Graphene Nanoflake: Coronene
  • 文献类型:   Article
  • 作  者:   PRODHAN S, MAZUMDAR S, RAMASESHA S
  • 作者关键词:   symmetrized dmrg, stronglycorrelated system, carbon nanodot, pariserparrpople ppp model, lowlying excited state
  • 出版物名称:   MOLECULES
  • ISSN:  
  • 通讯作者地址:   Indian Inst Sci
  • 被引频次:   1
  • DOI:   10.3390/molecules24040730
  • 出版年:   2019

▎ 摘  要

We report studies of the correlated excited states of coronene and substituted coronene within the Pariser-Parr-Pople (PPP) correlated -electron model employing the symmetry-adapted density matrix renormalization group technique. These polynuclear aromatic hydrocarbons can be considered as graphene nanoflakes. We review their electronic structures utilizing a new symmetry adaptation scheme that exploits electron-hole symmetry, spin-inversion symmetry, and end-to-end interchange symmetry. The study of the electronic structures sheds light on the electron correlation effects in these finite-size graphene analogues, which diminishes going from one-dimensional to higher-dimensional systems, yet is significant within these finite graphene derivatives.