Abstract
Density functional theory and coupled cluster theory calculations are carried out to investigate the electronic and structural properties of a series of mono-niobium sulfide clusters, NbS n 2−/−/0 (n = 3–5). Generalized Koopmans’ Theorem is applied to predict the vertical detachment energies and simulate the corresponding photoelectron spectra. The evolutions of geometric and electronic structures of NbS n 2−/−/0 (n = 3–5) clusters with changes in sulfur content and charge states are illustrated. Intriguingly, diverse polysulfide ligands emerge in the corresponding sulfur-rich clusters, and distinct differences in the geometric and electronic structures influenced by charge states are exhibited, especially for the NbS 5 2−/−/0 clusters. In addition, the NbS n 2−/− are compared with the corresponding MoS n −/0 clusters. Similar structural evolution and behavior of sequential sulfidation as a function of S content are indicated for these two valence-isoelectronic systems. Molecular orbital analyses are performed to analyze the chemical bonding in these niobium sulfide clusters and to elucidate their electronic and structural evolutions.
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