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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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Official URL: http://dx.doi.org/10.3390/molecules24040730


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
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
Depositing User: Id for Latest eprints
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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