Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 clusters. Generalized Koopmans＇ theorem...Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 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-）, S2^（2-） and S3^（2-）） were presented in the lowest-energy structures of Nb S6^（-/0）. The ground-state structure of Nb S6^- is shown to be Cs（~1A＇） symmetry with a terminal S^（2-）, a side-on bound S2^（2-） and a S3^（2-） ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS6^（-/0） clusters and elucidate their structural and electronic properties.展开更多
基金supported by the National Natural Science Foundation of China(21301030,21371034 and 21373048)the Natural Science Foundation of Fujian Province for Distinguished Young Investigator(2013J06004)Foundation of Fuzhou University(2012-XY-6)
文摘Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 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-）, S2^（2-） and S3^（2-）） were presented in the lowest-energy structures of Nb S6^（-/0）. The ground-state structure of Nb S6^- is shown to be Cs（~1A＇） symmetry with a terminal S^（2-）, a side-on bound S2^（2-） and a S3^（2-） ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS6^（-/0） clusters and elucidate their structural and electronic properties.
