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Density functional theory (DFT) investigations on neutral and anionic VF n  (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 6  and Li indicates high stability of LiVF 6 , where VF 6  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.

Theoretical Investigations on the Structural, Electronic and Spectral Properties of VF n (n = 1–7) Clusters