Density functional theory study of Wn (n=2-4) clusters

Journal of Molecular Structure: THEOCHEM

Volumn 757, Issue 1-3, 2005, Pages 113-118

  Zhang, Xiurong ^a,b   Ding, Xunlei ^b   Dai, Bing ^b   Yang, Jinlong ^b  

^a JIANGSU UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

Density functional theory; Ground state geometry; Low lying excited states; Tungsten cluster

Indexed keywords

EID: 28844488754     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.09.021     Document Type: Article

References (43)

1. H. Weidele, D. Kreisle, E. Recknagel, G.S. Icking-Konert, H. Handschuh, G. Gantefor, and W. Eberhardt Chem. Phys. Lett. 237 1995 425
2. Z.J. Wu Chem. Phys. Lett. 370 2003 510
3. B. Dai, and J.L. Yang Chem. Phys. Lett. 379 2003 512
4. B. Dai, K.M. Deng, and J.L. Yang Chem. Phys. Lett. 364 2002 188
5. H. Weidele, D. Kreisle, E. Recknagel, St. Becker, H.-J. Kluge, M. Lindinger, L. Schweikhard, C. Walther, and J. Ziegler J. Chem. Phys. 110 1999 8754
6. B. Baguenard, J.C. Pinare, C. Bordas, and M. Broyer Phys. Rev. A 63 2001 023204
7. Z. Hu, J.G. Dong, J.R. Lombardi, and D.M. Lindsay J. Chem. Phys. 97 1992 8811
8. M.D. Morse Chem. Rev. 86 1986 1049
9. J.R. Lombardi, and B. Davis Chem. Rev. 102 2002 2431
10. H. Cheng, and L.S. Wang Phys. Rev. Lett. 77 1996 51
11. F. Ruette, and C. Conzalez Chem. Phys. Lett. 359 2002 428
12. S.N. Khanna, C. Ashman, B.K. Rao, and P. Jena J. Chem. Phys. 114 2001 9792
13. S. Yanagisawa, T. Tsuneda, and K. Hirao J. Chem. Phys. 112 2000 545
14. K. Balasubramanian Chem. Phys. Lett. 365 2002 413
15. R.P. Diez Int. J. Quantum Chem. 76 2000 105
16. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. K. Tono, A. Terasaki, T. Ohta, and T. Kondow Phys. Rev. Lett. 90 2003 133402
18. X. Li, B. Kiran, J. Li, H.J. Zhai, and L.S. Wang Angew. Chem. Int. Ed. Engl. 41 2002 4786
19. D. Schroder, R. Brown, P. Schwerdtfeger, X.B. Wang, X. Yang, L.S. Wang, and H. Schwarz Angew. Chem. Int. Ed. Engl. 42 2003 311
20. M.J. Frisch, et al., gaussian03, Gaussian, Inc., Pittsburgh PA, 2003.
21. A.D. Becke J. Chem. Phys. 98 1993 5648
22. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
23. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
24. V. Barone, F.F. Biani, E. Ruiz, and B. Sieklucka J. Am. Chem. Soc. 123 2001 10742
25. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch J. Chem. Phys. 109 1998 8218
26. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454
27. M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub J. Chem. Phys. 108 1998 4439
28. S. Hirata, T.J. Lee, and M. Head-Gordon J. Chem. Phys. 111 1999 8904
29. S.J.A. van Gisbergen, A. Rosa, G. Ricciardi, and E.J. Baerends J. Chem. Phys. 111 1999 2499
30. A. Rosa, E.J. Baerends, S.J.A. van Gisbergen, E. vanLenthe, J.A. Groeneveld, and J.G. Snijders J. Am. Chem. Soc. 121 1999 10356
31. S.J.A. van Gisbergen, J.A. Groeneveld, A. Rosa, J.G. Snijiders, and E.J. Baerends J. Phys. Chem. A 103 1999 6835
32. E. Broclawik, and T. Borowski Chem. Phys. Lett. 339 2001 433
33. B. Dai, K. Deng, and J. Yang Chem. Phys. Lett. 364 2002 188
34. B. Dai, K. Deng, J. Yang, and Q. Zhu J. Chem. Phys. 118 2003 9608
35. X. Ding, B. Dai, J. Yang, J.G. Hou, and Q. Zhu J. Chem. Phys. 121 2004 621
36. A.R. Miedema Z. Metall 69 1978 287
37. H.B. Wu, R. Desai, and L.S. Wang J. Phys. Chem. 101 1997 2103
38. S. Suzer, S.T. Lee, and D.A. Shirley Phys. Rev. A 13 1976 1842
39. H.B. Wu, and L.S. Wang J. Chem. Phys. 107 1997 8221
40. H.B. Wu, and L.S. Wang J. Phys. Chem. A 102 1998 9129
41. K. Deng, J.L. Yang, and Q.S. Zhu J. Chem. Phys. 113 2000 7867
42. According to the private conversation with the reviewer of this paper.
43. H. Hakkinen, B. Yoon, U. Landman, X. Li, H. Zhai, and L. Wang J. Phys. Chem. A 107 2003 6168