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Some electronical properties for Coronene-Y interactions by using density functional theory(DFT) | ||
| Journal of Basrah Researches (Sciences) | ||
| Article 1, Volume 44, Issue 1, 2018, Pages 11-19 PDF (0 K) | ||
| Author | ||
| Mohammed L. Jabbar | ||
| Abstract | ||
| 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 Coronene because new bonds generate between Coronene and Y atoms. Interaction between Coronene and Y atoms lessen the ionization potential but enlarge the electron affinity. Coronene behaves as a donor in Coronene-Y, except Coronene-O. Energy gap becomes similar to semiconductors in Coronene-B and Coronene-C. Coronene behaves as a hard base when interacting with Y atoms. Coronene-In is the most polarizability molecule among all. Coronene-C and Coronene-O are like anti-ferromagnetic materials | ||
| Keywords | ||
| DFT; HOMO; LUMO; Energy gap | ||
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