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Some electronical properties for Coronene-Y interactions by using density functional theory(DFT).

Density functional theory with hybrid functional (B3LYP) and the basis set 3-21G have been used to investigate the molecular structure for Coronene and Coronene-Y molecules through the geometrical optimization in which (Y=Al, B, C, Ga, In, O). New peaks demonstrate when Y atoms interact with Coronen...

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Published in:Journal of Basrah Researches (Sciences) Vol. 44; no. 1; pp. 11 - 20
Main Author: Jabbar, Mohammed L.
Format: Article
Published: Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) 2018
Subjects:
Density functional theory
Ionization energy
Electron affinity
Molecular structure
Band gaps
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