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...
| Publicado en: | Journal of Basrah Researches (Sciences) Vol. 44; no. 1; pp. 11 - 20 |
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| Formato: | Artículo |
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Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR)
2018
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=145027767&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 145027767 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 18172695 GYGY jtl: Journal of Basrah Researches (Sciences) issn: 18172695 maglogo: N pubinfo: dt: 2018 vid: 44 iid: 1 pid: 25427 pub: Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) artinfo: ui: 145027767 ppf: 11 ppct: 9 formats: tig: atl: Some electronical properties for Coronene-Y interactions by using density functional theory(DFT). aug: au: Jabbar, Mohammed L. affil: Department of Physics, College of science, Thi- Qar University, Nassiriya, 64001, Iraq su: Density functional theory Ionization energy Electron affinity Molecular structure Band gaps sug: subj: Density functional theory Ionization energy Electron affinity Molecular structure Band gaps keyword: ظَزيح كثافح انذانح،انهىيى و انهىيى،فجىج انطاقح،طيف الاشؼح ذحد انح زًاء DFT Energy gap HOMO IR LUMO ظَزيح كثافح انذانح،انهىيى و انهىيى،فجىج انطاقح،طيف الاشؼح ذحد انح زًاء ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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