Theoretical Investigations on the Structural, Electronic and Spectral Properties of VFn (n = 1–7) Clusters
| Autor: | Shao-Yi Wu, Si-Ying Zhong, Li Peng, Xiaohong Chen, Jia-Xing Guo |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Experimental physics
Physics Spectral properties General Physics and Astronomy 02 engineering and technology Physical and Theoretical Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 0210 nano-technology 01 natural sciences Mathematical Physics 0104 chemical sciences Computational physics |
| Zdroj: | Zeitschrift für Naturforschung A. 73:1091-1104 |
| ISSN: | 1865-7109 0932-0784 |
| DOI: | 10.1515/zna-2018-0102 |
| Popis: | Density functional theory (DFT) investigations on neutral and anionic VFn (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 VF6 and Li indicates high stability of LiVF6, where VF6 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. |
| Databáze: | OpenAIRE |
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