Opto-Electronic properties of BN-ring insertions in Circumacenes: the case of Coronene and Ovalene
Paola Mocci
First
;Roberto CardiaSecond
;Andrea BosinPenultimate
;Giancarlo CappelliniLast
2020-01-01
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.File | Size | Format | |
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Opto-Electronic Properties of BN-ring insertions in Circumacenes-the case of Coronene and Ovalene-MINOR-REV.pdf open access
Description: Articolo principale
Type: versione pre-print
Size 4.27 MB
Format Adobe PDF
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4.27 MB | Adobe PDF | View/Open |
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