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Density functional theory(DFT) and coupled cluster theory(CCSD(T)) calculations were employed to investigate the structural and electronic properties of Nb S_6~- and Nb S_6 clusters. Generalized Koopmans’ theorem was applied to predict the vertical detachment energies and simulate the photoelectron spectra(PES). The current study indicated that various types of sulfur ligands(i.e., S~(2-), S~(2-), S_2~(2-) and S_3~(2-)) were presented in the lowest-energy structures of Nb S_6~(-/0). The ground-state structure of Nb S_6~- is shown to be Cs(~1A’) symmetry with a terminal S~(2-), a side-on bound S_2~(2-) and a S_3~(2-) ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS_6~(-/0) clusters and elucidate their structural and electronic properties.
Density functional theory (DFT) and coupled cluster theory (CCSD (T)) calculations were employed to investigate the structural and electronic properties of Nb S_6 ~ - and Nb S_6 clusters. Generalized Koopmans’ theorem was applied to predict the vertical detachment energies and simulate The current study suggests that various types of sulfur ligands (ie, S 2- (2-), S 2- (2-), S 2- (2-) and S 3-3 (2-)) were presented as in the lowest-energy structures of Nb S_6 ~ (- / 0). The ground-state structure of Nb S_6 ~ is shown to be Cs (~ 1A ’) symmetry with a terminal S ~ (2-) on bound S_2 ~ (2-) and a S_3 ~ (2-) ligands. Molecular orbital analyzes were performed to analyze the chemical bonding in NbS_6 ~ (- / 0) clusters and elucidate their structural and electronic properties.