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

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 hexago...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2020-05, Vol.1548 (1), p.12028
Main Authors: Mocci, P, Cardia, R, Bosin, A, Cappellini, G
Format: Article
Language:English
Subjects:
Density functional theory
Mathematical analysis
Optical properties
Optoelectronics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1548/1/012028