Theoretical Investigations on the Structural, Electronic and Spectral Properties of VF (n = 1–7) Clusters.
Density functional theory (DFT) investigations on neutral and anionic VF (n = 1–7) clusters are performed, and the geometric structures, relative stability as well as electronic and spectral [IR, Raman and ultraviolet-visible (UV-Vis)] properties of these clusters are systematically calculated with...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 12; pp. 1091 - 1105 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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De Gruyter
Dec2018
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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=133119769&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 133119769 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: Dec2018 vid: 73 iid: 12 pid: 1734 pub: De Gruyter artinfo: ui: 133119769 10.1515/zna-2018-0102 ppf: 1091 ppct: 14 formats: tig: atl: Theoretical Investigations on the Structural, Electronic and Spectral Properties of VF (n = 1–7) Clusters. aug: au: Peng, Li Wu, Shao-Yi Guo, Jia-Xing Zhong, Si-Ying Chen, Xiao-Hong affil: Department of Applied Physics, School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China, Phone: +86 28 83202586, Fax: +86 28 83202590 Department of Applied Physics, School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China School of Sciences and Research Center for Advanced Computation, Xihua University, Chengdu 610039, P.R. China su: Density functional theory Atomic structure Halogens Electrons Fluorine sug: subj: Density functional theory Atomic structure Halogens Electrons Fluorine keyword: Clusters Density Functional Theory (DFT) Electronic structures Geometry ab: Density functional theory (DFT) investigations on neutral and anionic VF (n = 1–7) clusters are performed, and the geometric structures, relative stability as well as electronic and spectral [IR, Raman and ultraviolet-visible (UV-Vis)] properties of these clusters are systematically calculated with DFT calculations. The clusters for n ≥ 4 exhibit superhalogen properties with very high electron affinities. Analysis of the interactions between VF and Li indicates high stability of LiVF, where VF acts like fluorine. The IR and Raman spectra reveal that the peaks can be largely assigned to the stretching vibration of F atoms. The highest and next highest UV-Vis absorption peaks within 200–350 nm for neutral and anionic clusters are mainly ascribed to the electronic transitions between F 2p and V 3d orbitals. 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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