Opto-Electronic properties of BN-ring insertions in Circumacenes: the case of Coronene and Ovalene

Paola Mocci

First

;Roberto Cardia

Second

;Andrea Bosin

Penultimate

;Giancarlo Cappellini

Last

2020-01-01

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Abstract

We report a comparative computational analysis on the electronic and optical properties of some emblematic carbonaceous planar molecules after BN substitutions. In particular, we focused on Coronene (C24H12) and Ovalene (C32H14) molecules (belonging to the Circumacenes family) after different hexagonal-Boron-Nitride-ring insertions. We have performed all-electrons Density Functional Theory and Time Dependent DFT calculations using a localized Gaussian basis-set combined with the hybrid exchange-correlation functional B3LYP. For all the systems, we calculate the main molecular electronic and optical properties and we discuss if the mixed C-BN-ring-substituted clusters could be a potential attractive alternative or integration with respect to their C-made compounds, for both fundamental and application research.