Density functional theory （DFT） calculations are employed to investigate the structural and electronic properties of MoS6^- and MoS6 clusters. Generalized Koopmans＇ theorem is applied to predict the vertical detach...Density functional theory （DFT） calculations are employed to investigate the structural and electronic properties of MoS6^- and MoS6 clusters. Generalized Koopmans＇ theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra （PES）. Intriguingly, the terminal S2-, polysulfide S2^2- and S3^2- ligands simultaneously emerge in the lowest-energy structure of MoS6. Molecular orbital analyses are performed to analyze the chemical bonding in MoS6^-/0 clusters and elucidate their structural and electronic properties.展开更多
基金Supported by the National Natural Science Foundation of China (21171039, 21073035, 21071031 and 90922022)National Science Foundation for Fostering Talents in Basic Research of the National Natural Science Foundation of China (J1103303)Foundation of Fuzhou University (0460-022342 and 0041-600616)
文摘Density functional theory （DFT） calculations are employed to investigate the structural and electronic properties of MoS6^- and MoS6 clusters. Generalized Koopmans＇ theorem is applied to predict the vertical detachment energies and simulate the photoelectron spectra （PES）. Intriguingly, the terminal S2-, polysulfide S2^2- and S3^2- ligands simultaneously emerge in the lowest-energy structure of MoS6. Molecular orbital analyses are performed to analyze the chemical bonding in MoS6^-/0 clusters and elucidate their structural and electronic properties.
