Correlated electronic properties of a graphene nanoflake: Coronene

Suryoday Prodhan, Sumit Mazumdar, S. Ramasesha

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

We report studies of the correlated excited states of coronene and substituted coronene within the Pariser–Parr–Pople (PPP) correlated π-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.

Original languageEnglish (US)
Article number730
JournalMolecules
Volume24
Issue number4
DOIs
StatePublished - Feb 18 2019

Keywords

  • Carbon nanodots
  • Low-lying excited states
  • Pariser–Parr–Pople (PPP) model
  • Strongly-correlated system
  • Symmetrized DMRG

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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