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• W4386271334 abstract "A systematic study of the structures and electronic properties of V2-doped silicon clusters, V2Sin-/0 (n = 7-14), was carried out by anion photoelectron spectroscopic experiments combined with theoretical calculations. According to the experimental spectra of V2Sin- (n = 7-14) clusters, the V2Si12- cluster has the highest vertical detachment energy (VDE) of 3.66 eV, while V2Si7- and V2Si14- clusters have lower VDEs of 2.81 and 2.84 eV, respectively. The most stable structure searches find that two V atoms in the V2Sin- clusters with size n = 7 and 8 are located at the surface, while V2Sin- clusters with n ≥ 9 prefer cage-like structures. Based on the analysis of the structural evolution of V2Sin- (n = 9-14) clusters, it can be clearly seen how the antihexagonal prism with one V encapsulated in the cage is gradually built from n = 9 to 12 and further developed from n = 12 to 14 with the extra silicon atoms located at the surface of the Si12 cage. The molecular orbital and the atoms in molecule analysis of the V2Sin- (n = 7-14) anions demonstrate that the strong V-V bond and the delocalized interaction between the V2 moiety and the Sin ligand play a significant role in stabilizing the cluster structures. A strong linear correlation has been found between the Wiberg bond order of the V-V bond and the electron density at the V-V bond critical points." @default.
• W4386271334 created "2023-08-31" @default.
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• W4386271334 date "2023-08-30" @default.
• W4386271334 modified "2023-10-12" @default.
• W4386271334 title "Structural Evolution and Electronic Properties of V₂Si_<i>n</i>^–/0 (<i>n</i> = 7–14) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations" @default.
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• W4386271334 doi "https://doi.org/10.1021/acs.inorgchem.3c02174" @default.
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• W4386271334 hasPublicationYear "2023" @default.
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