Correlated Electronic Properties of a Graphene Nanoflake: Coronene

Prodhan, Suryoday and Mazumdar, Sumit and Ramasesha, S (2019) Correlated Electronic Properties of a Graphene Nanoflake: Coronene. In: MOLECULES, 24 (4).

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Abstract

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.

Item Type:	Journal Article
Publication:	MOLECULES
Publisher:	MDPI
Additional Information:	Copyright belongs to MDPI
Keywords:	symmetrized DMRG;strongly-correlated system;carbon nanodots;Pariser-Parr-Pople (PPP) model;low-lying excited states
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	23 Apr 2019 04:54
Last Modified:	23 Apr 2019 04:54
URI:	http://eprints.iisc.ac.in/id/eprint/62509

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