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arxiv: 1601.00053 · v2 · pith:AWTL2CUTnew · submitted 2016-01-01 · ⚛️ physics.chem-ph

Correlated Electronic Properties of a Graphene Nanoflake: Coronene

classification ⚛️ physics.chem-ph
keywords symmetrygraphenecoronenecorrelatedelectronicelectronstructuresadaptation
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We report studies of the correlated excited states of coronene and substituted coronene within the Pariser-Parr-Pople (PPP) correlated $\pi$-electron model employing 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. Study of the electronic structures sheds light on the electron correlation effects in these finite-size graphene analogues, which diminishes on going from one-dimensional to higher-dimensional systems, yet is significant within these finite graphene derivatives.

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