A Density Functional Theory Study on the Structures and Electronic Properties of XAl (X = Br, I; n = 3-15) Clusters.
The effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with incre...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 2; pp. 121 - 130 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
| Publicado: |
De Gruyter
Feb2019
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| Materias: | |
| 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=144332084&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 144332084 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Feb2019 vid: 74 iid: 2 pid: 1734 pub: De Gruyter artinfo: ui: 144332084 10.1515/zna-2018-0376 ppf: 121 ppct: 9 formats: tig: atl: A Density Functional Theory Study on the Structures and Electronic Properties of XAl (X = Br, I; n = 3-15) Clusters. aug: au: Ming Hui Qing-Huai Zhao Zhi-Peng Wang Shuai Zhang Gen-Quan Li affil: Department of Physics, Nanyang Normal University, Nanyang 473061, China Mechanical and Electronic Engineering Institute, Nanyang Normal University, Nanyang 473061, China su: Electronic structure Density functional theory Structural analysis (Engineering) Bromine Band gaps Halogens Atomic number sug: subj: Electronic structure Density functional theory Structural analysis (Engineering) Bromine Band gaps Halogens Atomic number keyword: Density Functional Method Electronic Properties Geometrical Structures XAln (X = Br, I) Clusters ab: The effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with increasing atomic number except for n = 3 and X (X = Br, I) atom prefer to occupy the surface site of the host Aln clusters. BrAl7 and IAl7 clusters are the most stable geometries. The HOMO-LUMO energy gap and chemical hardness show an odd-even alternative phenomenon. The charges always transfer from the Al atoms to the X (X = Br, I) atom. Finally, the dipole and polarisability are discussed. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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