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

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

1.
a Department of Chemistry, Fuzhou University, Fuzhou 350116, China;
2.
b Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

Corresponding author: WANG Bin,
Received Date: 12 July 2015
Available Online: 21 December 2015
Fund Project: Foundation of Fuzhou University (2012-XY-6) (2013J06004)

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 C_s (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.
- niobium sulfide cluster,
- density functional theory (DFT),
- simulated photoelectron spectroscopy,
- chemical bonding
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Electronic Structures and Chemical Bonding of NbS₆^-/0 Clusters