Correlated Electronic Properties of a Graphene Nanoflake: Coronene

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.

Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study

“…Graphene has a well-known hexagonal honeycomb structure. Coronene (C 24 H 12 ) is used frequently to represent graphene [28][29][30]. However, we use oxygen instead of hydrogen (C 24 O 6 ) to simulate the real existence of oxygen in the air and not the rare hydrogen.…”

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

“…Graphene is often represented by Coronene C 24 H 12 [28][29][30]. But to replicate the actual presence of oxygen in the air rather than the uncommon hydrogen, oxygen (C 24 O-C 24 O 5 ) instead of hydrogen is used.…”

Structures and electronic states of trimer radical cations of coronene: DFT–ESR simulation study

“…[7][8][9] In particular, Coro is widely utilized as a model of graphene nano-flakes. [10][11][12][13] As a piece of important information, it is known that Coro takes a stacking structure. [14][15][16] The stacking and electronic structures in neutral and ionic states are strongly correlated with the conduction state of the graphene nano-flakes.…”