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Electronic Structures and Chemical Bonding of NbS6-/0 Clusters

WANG Bin ,  LI Qian-Qian ,  WANG Jian-Fu ,  HUANG Xin ,  ZHANG Yong-Fan

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Citation:  WANG Bin, LI Qian-Qian, WANG Jian-Fu, HUANG Xin, ZHANG Yong-Fan. Electronic Structures and Chemical Bonding of NbS6-/0 Clusters[J]. Chinese Journal of Structural Chemistry, 2016, 35(2): 175-184. doi: 10.14102/j.cnki.0254-5861.2011-0894 shu

Electronic Structures and Chemical Bonding of NbS6-/0 Clusters

  • 1.

    a Department of Chemistry, Fuzhou University, Fuzhou 350116, China;

  • 2.

    b Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

    • 通讯作者: WANG Bin,
  • 基金项目:

    the Natural Science Foundation of Fujian Province for Distinguished Young Investigator (2013J06004)  (2013J06004)

    Foundation of Fuzhou University (2012-XY-6) (2012-XY-6)

摘要: Density functional theory (DFT) and coupled cluster theory (CCSD(T)) calculations were employed to investigate the structural and electronic properties of NbS6- and NbS6 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., S2-, S2-, S22- and S32-) were presented in the lowest-energy structures of NbS6-/0. The ground-state structure of NbS6- is shown to be Cs (1A') symmetry with a terminal S2-, a side-on bound S22- and a S32- ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS6-/0 clusters and elucidate their structural and electronic properties.

English

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