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
1. [1]
  (1) Stiefel, E. I.; Matsumoto, K. Eds. Transition Metal Sulfur Chemistry, Biological and Industrial Significance. American Chemical Society: Washington, DC 1997.
2. [2]
  (2) Liu, Z. L.; Cai, L. C.; Zhang, X. L. Novel high pressure structures and superconductivity of niobium disulfide. J. Alloy. Compd. 2014, 610, 472-477.
3. [3]
  (3) Abramova, G. M.; Petrakovskii, G. A. Metal-insulator transition, magnetoresistance, and magnetic properties of 3d-sulfides (review). Low. Temp. Phys. 2006, 32, 725-734.
4. [4]
  (4) Eijsbouts, S.; Mayo, S. W.; Fujita, K. Unsupported transition metal sulfide catalysts: from fundamentals to industrial application. Appl. Catal. A-Gen. 2007, 322, 58-66.
5. [5]
  (5) Geantet, C.; Afonso, J.; Breysse, M.; Allali, N.; Danot, M. Niobium sulfides as catalysts for hydrotreating reactions. Catal. Today 1996, 28, 23-30.
6. [6]
  (6) Danot, M.; Afonso, J.; Portefaix, J. L.; Breysse, M.; Des Courières, T. Catalytic properties of niobium sulphides in the conversion of nitrogen containing molecules. Catal. Today 1991, 10, 629-643.
7. [7]
  (7) Lewis, D. A.; Kenney, C. N. Niobium disulphide as an isomerisation and hydrogenation catalyst in the presence of hydrogen sulphide. Trans. Inst. Chem. Eng. 1981, 59, 186-195.
8. [8]
  (8) Gaborit, V.; Allali, N.; Geantet, C.; Breysse, M.; Vrinat, M.; Danot, M. Niobium sulfide as a dopant for hydrotreating NiMo catalysts. Catal. Today 2000, 57, 267-273.
9. [9]
  (9) Afanasiev, P. The influence of reducing and sulfiding conditions on the properties of unsupported MoS₂-based catalysts. J. Catal. 2010, 269, 269-280.
10. [10]
  (10) Afanasiev, P.; Jobic, H.; Lorentz, C.; Leverd, P.; Mastubayashi, N.; Piccolo, L.; Vrinat, M. Low-temperature hydrogen interaction with amorphous molybdenum sulfides MoS_x. J. Phys. Chem. C 2009, 113, 4139-4146.
11. [11]
  (11) Merki, D.; Fierro, S.; Vrubel, H.; Hu, X. Amorphous molybdenum sulfide films as catalysts for electrochemical hydrogen production in water. Chem. Sci. 2011, 2, 1262-1267.
12. [12]
  (12) Duchet, J.; Van Oers, E.; De Beer, V.; Prins, R. Carbon-supported sulfide catalysts. J. Catal. 1983, 80, 386-402.
13. [13]
  (13) Afanasiev, P.; Fischer, L.; Beauchesne, F.; Danot, M.; Gaborit, V.; Breysse, M. Preparation of the mixed sulfide Nb₂Mo₃S₁₀ catalyst from the mixed oxide precursor. Catal. Lett. 2000, 64, 59-63.
14. [14]
  (14) Afanasiev, P.; Bezverkhyy, I. Ternary transition metals sulfides in hydrotreating catalysis. Appl. Catal. A-Gen. 2007, 322, 129-141.
15. [15]
  (15) (a) Wang, B.; Wu, N.; Zhang, X. B.; Huang, X.; Zhang, Y. F.; Chen, W. K.; Ding, K. N. Probing the smallest molecular model of MoS₂ catalyst: S₂ units in the MoS_n^-/0 (n = 1～5) clusters. J. Phys. Chem. A 2013, 117, 5632-5641.
16. [16]
  (b) Wang, B.; Chen, W. J.; Zhao, B. C.; Zhang, Y. F.; Huang, X. Tetratungsten oxide clusters W₄O_n^-/0 (n = 10～13): structural evolution and chemical bonding. J. Phys. Chem. A 2010, 114, 1964-1972.
17. [17]
  (c) Zhai, H. J.; Wang, B.; Huang, X.; Wang, L. S. Probing the electronic and structural properties of the niobium trimer cluster and its mono- and dioxides: Nb₃O_n^- and Nb₃O_n (n = 0～2). J. Phys. Chem. A 2009, 113, 3866-3875.
18. [18]
  (d) Zhai, H. J.; Wang, B.; Huang, X.; Wang, L. S. Structural evolution, sequential oxidation, and chemical bonding in tritantalum oxide clusters: Ta₃O_n^- and Ta₃O_n (n = 1～8). J. Phys. Chem. A 2009, 113, 9804-9813.
19. [19]
  (e) Wang, B.; Zhai, H. J.; Huang, X.; Wang L. S. On the electronic structure and chemical bonding in the tantalum trimer cluster. J. Phys. Chem. A 2008, 112, 10962-10967.
20. [20]
  (16) (a) Liang, B.; Wang, X.; Andrews, L. Infrared spectra and density functional theory calculations of group 8 transition metal sulfide molecules. J. Phys. Chem. A 2009, 113, 5375-5384.
21. [21]
  (b) Liang, B.; Wang, X.; Andrews, L. Infrared spectra and density functional theory calculations of group 10 transition metal sulfide molecules and complexes. J. Phys. Chem. A 2009, 113, 3336-3343.
22. [22]
  (c) Wang, X.; Liang, B.; Andrews, L. Infrared spectra and density functional theory calculations of coinage metal disulfide molecules and complexes. Dalton Trans. 2009, 21, 4190-4198.
23. [23]
  (d) Gemming, S.; Tamuliene, J.; Seifert, G.; Bertram, N.; Kim, Y. D.; Ganteför, G. Electronic and geometric structures of Mo_xS_y and W_xS_y (x = 1, 2, 4; y = 1～12) clusters. Appl. Phys. A 2006, 82, 161-166.
24. [24]
  (e) Gemming, S.; Seifert, G.; Bertram, N.; Fischer, T.; Götz, M.; Ganteför, G. One-dimensional (Mo₃S₃)_n clusters: building blocks of clusters materials and ideal nanowires for molecular electronics. Chem. Phys. Lett. 2009, 474, 127-131.
25. [25]
  (f) Zhao, Y. C.; Yuan, J.; Zhang, Z. G.; Xu, H. G.; Zheng, W. Structures of manganese polysulfides: mass-selected photodissociation and density functional calculations. Dalton Trans. 2011, 40, 2502-2508.
26. [26]
  (g) He, S. G.; Xie, Y.; Guo, Y.; Bernstein, E. Formation, detection, and stability studies of neutral vanadium sulfide clusters. J. Chem. Phys. 2007, 126, 194315.
27. [27]
  (h) Tran, V. T.; Tran, Q. T.; Hendrickx, M. F. A. Geometric and electronic structures for MnS₂^-/0 clusters by interpreting the anion photoelectron spectrum with ouantum chemical calculations. J. Phys. Chem. A 2015, 119, 5626-5633.
28. [28]
  (17) (a) Johnson, G. E.; Tyo, E. C.; Castleman, A. W. Jr. Cluster reactivity experiments: employing mass spectrometry to investigate the molecular level details of catalytic oxidation reactions. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 18108-18113.
29. [29]
  (b) Waters, T.; Huang, X.; Wang, X. B.; Woo, H. K.; O’Hair, R. A. J.; Wedd, A. G.; Wang, L. S. Photoelectron spectroscopy of free multiply charged Keggin anions α-[P₁₂O₄₀]^3- (M = Mo, W) in the gas phase. J. Phys. Chem. A 2006, 110, 10737-10741.
30. [30]
  (c) Böhme, D. K.; Schwarz, H. Gas-phase catalysis by atomic and cluster metal ions: the ultimate single-site catalysts. Angew. Chem., Int. Ed. 2005, 44, 2336-2354.
31. [31]
  (d) Castleman, A. W., Jr. Cluster structure and reactions: gaining insights into catalytic processes. Catal. Lett. 2011, 141, 1243-1253.
32. [32]
  (18) Liang, B.; Andrews, L. Infrared spectra and density functional theory calculations of Group V transition metal sulfides. J. Phys. Chem. A 2002, 106, 3738-3743.
33. [33]
  (19) (a) Yu, S. W.; Li, T. H.; Yao, L. F.; Yang, X. M.; Xie, X. G. Theoretical study on the reaction of NbS⁺ ( ³∑^-, ¹Γ) with COS in gas phase. J. Mol. Struc.
34. [34]
  (Theochem.) 2009, 901, 249-257.
35. [35]
  (b) Yu, S. W.; Li, T. H.; Yang, X. M.; Yin, L. Q.; Yao, L. F.; Xie, X. G. Theoretical study on the reaction of NbS⁺ ( ³∑^-, ¹Γ) with CO. Chin. Chem. Lett. 2009, 20, 755-758.
36. [36]
  (20) Kretzschmar, I.; Schröder, D.; Schwarz, H.; Armentrout, P. B. Gas-phase thermochemistry of the early cationic transition-metal sulfides of the second row: YS⁺, ZrS⁺, and NbS⁺. Int. J. Mass Spectrom. 2006, 249, 263-278.
37. [37]
  (21) Sun, X.; Wang, J.; Wu, Z. Chemica bonding and electronic structure of 4d-metal monosulfides. J. Clust. Sci. 2009, 20, 525-534.
38. [38]
  (22) Becke, A. D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 1993, 98, 1372-1377.
39. [39]
  (23) Lee, C.; Yang, W.; Parr, R. G. Development of the Colic-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-789.
40. [40]
  (24) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98, 11623-11627.
41. [41]
  (25) (a) Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
42. [42]
  (b) Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
43. [43]
  (c) Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary basis sets for main row atoms and transition metals and their use to approximate coulomb potentials. Theor. Chem. Acc. 1997, 97, 119-124. The exponents (included those of the polarization functions) and contraction coefficients can be retrieved from the following web-site: https://bse.pnl.gov/bse/portal.
44. [44]
  (26) Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Energy-adjusted ab initio pseudopotentials for the second and third row transition elements. Theor. Chim. Acta 1990, 77, 123-141. ECP parameters for Nb were obtained from the following web-site: https://bse.pnl.gov/bse/portal.
45. [45]
  (27) Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. Pseudopotentials of the Stuttgart/Dresden Group 1998, revision August 11, 1998; http://www.theochem.uni-stuttgart.de/pseudopotentiale.
46. [46]
  (28) Martin, J. M. L.; Sundermann, A. Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe. J. Chem. Phys. 2001, 114, 3408-3420.
47. [47]
  (29) (a) Dunning, T. H. Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90, 1007-1023.
48. [48]
  (b) Woon, D. E.; Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 1993, 98, 1358-1371.
49. [49]
  (c) Dunning, T. H.; Peterson, K. A.; Wilson, A. K. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited. J. Chem. Phys. 2001, 114, 9244-9253.
50. [50]
  (30) Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys. Rev. A 1988, 38, 3098-3100.
51. [51]
  (31) Perdew, J. P. Density-functional approximation for the correlation-energy of the inhomogeneous electron-gas. Phys. Rev. B 1986, 33, 8822-8824.
52. [52]
  (32) Purvis, G. D. III; Bartlett, R. J. A full coupled-cluster singles and doubles model: the inclusion of disconnected triples. J. Chem. Phys. 1982, 76, 1910-1918.
53. [53]
  (33) Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. III. An efficient reformulation of the closed shell coupled cluster single and double excitation (CCSD) equations. J. Chem. Phys.1988, 89, 7382-7387.
54. [54]
  (34) Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth-order perturbation comparison of electron correlation theories. Chem. Phys. Lett. 1989, 157, 479-483.
55. [55]
  (35) Watts, J. D.; Gauss, J.; Bartlett, R. J. Coupled-cluster methods with non-iterative triple excitations for restricted open-shell Hartree-fock and other general single-determinant reference functions. Energies and analytical gradients. J. Chem. Phys. 1993, 98, 8718-8733.
56. [56]
  (36) Bartlett, R. J.; Musial, M. Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 2007, 79, 291-352.
57. [57]
  (37) Tozer, D. J.; Handy, N. C. Improving virtual Kohn-Sham orbitals and eigenvalues: application to excitation energies and static polarisabilities. J. Chem. Phys. 1998, 109, 10180-10189.
58. [58]
  (38) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C. Pople, J. A. Gaussian 03; Revision D. 01; Gaussian, Inc.: Wallingford, CT 2004.
59. [59]
  (39) Werner, H. J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; O’Neill, D. P.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. MOLPRO, version 2010.1, a package of ab initio programs; see http://www.molpro.net.
60. [60]
  (40) Humphrey, W.; Dalke, A.; Schulten, K. VMD: visual molecular dynamics. J. Mol. Graphics 1996, 14, 33-38.
61. [61]
  (41) (a) Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F. III.; Nandi, S.; Ellison, G. B. Atomic and molecular electron affinities: photoelectron experiments and theoretical computations. Chem. Rev. 2002, 102, 231-282.
62. [62]
  (b) Wang, H. Q.; Li, H. F.; Kuang, X. Y. Probing the structural and electronic properties of small vanadium monoxide clusters. Phys. Chem. Chem. Phys. 2012, 14, 5272-5283.
63. [63]
  (42) Wu, N.; Zhang, C. F.; Zhou, Q.; Huang, X.; Zhang, Y. F.; Ding, K. N.; Wang, B. DFT study on the electronic and structural properties of MoS₆^-/0 clusters. Chin. J. Struct. Chem. 2013, 32, 1046-1054.
64. [64]
  (43) (a) Bullett, D. W. Electronic structure and properties of NbS₃ and Nb₃S₄. J. Solid State Chem. 1980, 33, 13-16.
65. [65]
  (b) Zhdanov, K. R.; Mishenko, A. V.; Rakhmenkulov, F. S.; Fedorov, V. E. Structural anisotropy and heat capacity of NbS₃. Phys. Stat. Sol.
66. [66]
  (A) 1984, 83, 147-152.
67. [67]
  (c) Artemkina, S. B.; Podlipskaya, T. Y.; Bulavchenko, A. I.; Komonov, A. I.; Mironov, Y. V.; Fedorov, V. E. Preparation and characterization of colloidal dispersions of layered niobium chalcogenides. Colloids Surf. A: Physicochem. Eng. Asp. 2014, 461, 30-39.
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Electronic Structures and Chemical Bonding of NbS₆^-/0 Clusters