Structures of trimetallic molybdenum and tungsten suboxide cluster anions

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Rothgeb, David W ^a   Mann, Jennifer E ^a   Waller, Sarah E ^a   Jarrold, Caroline Chick ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALOGOUS STRUCTURES; ANION PHOTOELECTRON; BRIDGE BONDS; CLUSTER ANIONS; CYCLIC STRUCTURES; EXTENDED STRUCTURES; FLUXIONALITY; LOW ENERGY STRUCTURES; LOWEST ENERGY STRUCTURE; MOLYBDENUM AND TUNGSTEN; NEGATIVE CHARGE; STRUCTURAL MOTIFS; STRUCTURAL TRENDS; TERMINAL BONDS; TRIMETALLIC;

CARBON DIOXIDE; CHEMICAL ANALYSIS; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY; REACTION INTERMEDIATES; TUNGSTEN;

MOLYBDENUM;

EID: 80052938001     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3635408     Document Type: Article

References (51)

1. C. L. Hill, Chem. Rev. 98, 1 (1998). 10.1021/cr960395y
2. A. Mller, J. Meyer, E. Krickemeyer, and E. Diemann, Angew. Chem., Int. Ed. Engl. 35, 1206 (1996). 10.1002/anie.199612061
3. H. J. Zhai, X. Huang, T. Waters, X. B. Wang, R. A. J. O'Hair, A. G. Wedd, and L.-S. Wang, J. Phys. Chem. A 109, 10512 (2005). 10.1021/jp055122y (Pubitemid 41784854)
4. A. Mller, F. Peters, M. T. Pope, and D. Gatteschi, Chem. Rev. 98, 239 (1998). 10.1021/cr9603946
5. D.-L. Long, E. Burkholder, and L. Cronin, Chem. Soc. Rev. 36, 105 (2007). 10.1039/b502666k (Pubitemid 44973736)
6. Y. Li, Y.-G. Li, Z.-M. Zhang, Q. Wu, and W. B. Wang, Inorg. Chem. Commun. 12, 864 (2009). 10.1016/j.inoche.2009.06.033
7. L. G. Ulmishek, Proizvodstvo elektricheskikh lamp nakalivaniya (Manufacturing Electrical Incandescent Lamps) (Gosenergoizdat, Leningrad, 1958).
8. The Merck Index, 10th ed., edited by, M. Windholz, (Merck Co., Inc., Rahway, NJ, 1983), pp. 6086 and 9612.
9. E. Salje, R. Gehlig, and K. Viswanathan, J. Solid State Chem. 25, 239 (1978). 10.1016/0022-4596(78)90109-3 (Pubitemid 8632889)
10. X. Yang, T. Waters, X. B. Wang, R. A. J. O'Hair, A. G. Wedd, J. Li, D. A. Dixon, and L. S. Wang, J. Phys. Chem. A 108, 10089 (2004). 10.1021/jp047592i
11. D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, C. C. Jarrold, N. J. Mayhall, and K. Raghavachari, J. Chem. Phys. 130, 124314 (2009). 10.1063/1.3096414
12. CRC Handbook of Chemistry and Physics, 89th ed. (CRC Press, Boca Raton, FL, 2008-2009), pp. 9-68.
13. - were calculated to be 5.03 eV and 6.42 eV, respectively.
14. D. W. Rothgeb, E. Hossain, N. J. Mayhall, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 131, 144306 (2009). 10.1063/1.3246833
15. N. J. Mayhall, D. W. Rothgeb, E. Hossain, C. C. Jarrold, and K. Raghavachari, J. Chem. Phys. 131, 144302 (2009). 10.1063/1.3242294
16. D. W. Rothgeb, J. E. Mann, and C. C. Jarrold, J. Chem. Phys. 133, 054305 (2010). 10.1063/1.3463413
17. D. W. Rothgeb, E. Hossain, J. E. Mann, and C. C. Jarrold, J. Chem. Phys. 131, 064302 (2010). 10.1063/1.3313927
18. D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, and C. C. Jarrold, J. Chem. Phys. 131, 044310 (2009). 10.1063/1.3180825
19. E. Hossain, D. W. Rothgeb, and C. C. Jarrold, J. Chem. Phys. 133, 024305 (2010). 10.1063/1.3455220
20. T. Waters, X. Huang, X. B. Wang, H. K. Woo, R. A. J. O'Hair, A. G. Wedd, and L. S. Wang, J. Phys. Chem. A 110, 10737 (2006). 10.1021/jp063594m (Pubitemid 44547216)
21. Y. Gong, M. F. Zhou, and L. Andrews, Chem. Rev. 109, 6765 (2009). 10.1021/cr900185x
22. S. Li, and D. A. Dixon, J. Phys. Chem. A 111, 11093 (2007). 10.1021/jp074187t (Pubitemid 350097567)
23. X. Yang, T. Waters, X. B. Wang, R. A. J. O'Hair, A. G. Wedd, J. Li, D. A. Dixon, and L. S. Wang, J. Phys. Chem. A 108, 10089 (2004). 10.1021/jp047592i
24. X. Huang, H. J. Zhai, T. Waters, J. Li, and L. S. Wang, Angew. Chem., Int. Ed. 45, 657 (2006). 10.1002/anie.200503652 (Pubitemid 43121469)
25. B. Wang, X. H. Zhang, X. Huang, and Y. F. Zhang, Chin. J. Struct. Chem. 27, 990 (2008).
26. Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Gantefor, and Y. Kawazoe, Chem. Phys. Lett. 387, 29 (2004). 10.1016/j.cplett.2004.01.080
27. S. G. Li and D. A. Dixon, J. Phys. Chem. A 111, 11908 (2007). 10.1021/jp074768i (Pubitemid 350247212)
28. S. G. Li, H. J. Wang, and L. S. Wang, J. Phys. Chem. A 113, 11273 (2009). 10.1021/jp9082008
29. X. Huang, H. J. Zhai, J. Li, and L. S. Wang, J. Phys. Chem. A 110, 85 (2006). 10.1021/jp055325m (Pubitemid 43133482)
30. H. J. Zhai and L. S. Wang, J. Chem. Phys. 125, 164315 (2006). 10.1063/1.2360531 (Pubitemid 44658362)
31. R. O. Ramabhadran, N. J. Mayhall, and K. Raghavachari, J. Phys. Chem. Lett. 1, 3066 (2010). 10.1021/jz1012033
32. V. D. Moravec and C. C. Jarrold, J. Chem. Phys. 108, 1804 (1998). 10.1063/1.475557
33. T. G. Dietz, M. A. Duncan, D. E. Powers, and R. E. Smalley, J. Chem. Phys. 74, 6511 (1981). 10.1063/1.440991
34. G. E. Davico, R. L. Schwartz, T. M. Ramond, and W. C. Lineberger, J. Phys. Chem. A 103, 6167 (1999). 10.1021/jp9911752
35. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
36. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1998). 10.1103/PhysRevB.37.785
37. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990). 10.1007/BF01114537
38. J. M. L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001). 10.1063/1.1337864 (Pubitemid 32253352)
39. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
40. F. Jensen, Introduction to Computational Chemistry, 2nd ed. (Wiley, England/ New Jersey, 2007).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2004.
42. K. M. Ervin, PESCAL, Fortran program (2010).
43. y (y 3 - 6) anion and neutral structures in all reasonable spin states.
44. C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys. 11, 10757 (2009). 10.1039/b907148b
45. B. N. Papas and H. F. Schaefer, J. Chem. Phys. 123, 074321 (2005). 10.1063/1.2006090
46. T. Lind, P. E. Siegbahn, and R. H. Crabtree, J. Phys. Chem. B 103, 1193 (1999). 10.1021/jp982321r
47. W. J. Chen, H. J. Zhai, Y. F. Zhang, X. Huang, and L. S. Wang, J. Phys. Chem. A 114, 5958 (2010). 10.1021/jp102439v
48. H. J. Zhai, B. Wang, X. Huang, and L. S. Wang, J. Phys. Chem. A 113, 9804 (2009). 10.1021/jp905478w
49. H. I. Karunadasa, C. J. Chang, and J. R. Long, Nature (London) 464, 1329 (2010). 10.1038/nature08969
50. J. K. Kim, K. Shin, S. M. Cho, T. W. Lee, and J. H. Park, Energy Environ. Sci. 4, 1465 (2011). 10.1039/c0ee00469c
51. H. Wang, T. Deutsch, and J. A. Turner, J. Electrochem. Soc. 155, F91 (2008). 10.1149/1.2888477 (Pubitemid 351502397)