| Sumario: | 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.
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