A computational investigation on the electronic and optical properties of Coronene and its Boron-Nitride and perfluorinated counterparts
- Resource Type
- Authors
- Roberto Cardia; Paola Mocci; Giancarlo Cappellini
- Source
- Journal of Physics: Conference Series. 1226:012016
- Subject
- History
Materials science
Gaussian
Electron
Molecular physics
Coronene
Computer Science Applications
Education
chemistry.chemical_compound
symbols.namesake
Planar
chemistry
Boron nitride
Domain (ring theory)
symbols
Molecule
Density functional theory
- Language
- ISSN
- 1742-6596
1742-6588
We present a computational study on the electronic and optical properties of a representative C-made and Boron-Nitride-made (BN) planar molecule of interest for potential applications in the solid state domain. In particular, we analyzed the case of Coronene (C24H12) in its BN and perfluorinated analogues. We performed all electrons Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) calculations using a localized Gaussian basis-set in combination with a hybrid exchange-correlation functional. For all the systems we have calculated different electronic properties and the optical absorption spectra. A discussion on the possible implications of the general trends, observed for the BN-made clusters properties as compared to their C-based parents, will be given.