Structure and stability of binary transition-metal clusters (NbCo) n (n≤5): A relativistic density-functional study

Journal of Chemical Physics

Volumn 123, Issue 6, 2005, Pages

  Wang, Xian ^a   Cao, Zexing ^a   Lu, Xin ^a   Lin, Menghai ^a   Zhang, Qianer ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITY; BOND LENGTH; BOND STRENGTH; ELECTRONIC SHELL CLUSTERS;

CHEMICAL BONDS; CONFORMATIONS; PHYSICAL PROPERTIES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; TRANSITION METAL COMPOUNDS;

ELECTRONIC STRUCTURE;

EID: 24144443280     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1999634     Document Type: Article

References (59)

1. Cluster Reactions, edited by, M. A. Duncan, (Jai, Greenwich, CT, 1994).
2. Cluster Materials, edited by, M. A. Duncan, (Jai, Greenwich, CT, 1998).
3. J. S. Alonso, Chem. Rev. (Washington, D.C.) 100, 637 (2000).
4. J. R. Lombardi and B. Davis, Chem. Rev. (Washington, D.C.) 102, 2431 (2002).
5. H. Q. Sun, Y. Ren, and G. H. Wang, Phys. Status Solidi B 225, 301 (2001).
6. I. Efremenko and M. Sheintuch, Chem. Phys. Lett. 401, 232 (2005).
7. W. J. C. Menezens and M. B. Knickelbein, Chem. Phys. Lett. 183, 357 (1991).
8. R. D. Adams and B. Captain, J. Organomet. Chem. 689, 4521 (2004).
9. M. A. Addicoat, M. A. Buntine, and G. F. Metha, Aust. J. Chem. 57, 1197 (2004).
10. A. Nakajima, T. Kishi, T. Sugioka, Y. Sone, and K. Kaya, J. Phys. Chem. 0022-3654 10.1021/j100171a019 95, 6833 (1991); S. Nonose, Y. Sone, K. Onodera, S. Sudo, and K. Kaya, J. Phys. Chem. 94, 2744 (1990).
11. A. Nakajima, T. Kishi, T. Sugioka, Y. Sone, and K. Kaya, J. Phys. Chem. 0022-3654 10.1021/j100171a019 95, 6833 (1991); S. Nonose, Y. Sone, K. Onodera, S. Sudo, and K. Kaya, J. Phys. Chem. 94, 2744 (1990).
12. K. Hoshino, T. Naganuma, K. Watanabe, Y. Konishi, A. Nakajima, and K. Kaya, Chem. Phys. Lett. 239, 369 (1995).
13. A. Prammann, K. Koyasu, A. Nakajima, and K. Kaya, J. Phys. Chem. 0022-3654 106, 2483 (2002); A. Pramann, A. Nakajima, and K. Kaya, J. Chem. Phys. 115, 5404 (2001).
14. A. Prammann, K. Koyasu, A. Nakajima, and K. Kaya, J. Phys. Chem. 0022-3654 106, 2483 (2002); A. Pramann, A. Nakajima, and K. Kaya, J. Chem. Phys. 115, 5404 (2001).
15. J. L. Yang, C. Y. Xiao, S. D. Xia, and K. L. Wang, Phys. Rev. B 48, 12155 (1993).
16. D. Zitoun, M. Respaud, M. C. Fromen, and M. J. Casanove, Phys. Rev. Lett. 89, 037203 (2002).
17. Š. Pick and H. Dreysś, J. Magn. Magn. Mater. 240, 337 (2002).
18. S. Dennler, J. Morillo, and G. M. Pastor, J. Phys.: Condens. Matter 16, S2263 (2004).
19. M. Jamet, V. Dupuis, P. Ḿlinon, G. Guiraud, A. Ṕrez, W. Wernsdorfer, A. Traverse, and B. Baguenard, Phys. Rev. B 62, 493 (2000).
20. V. Dupuis, M. Jamet, L. Favre, J. Tuaillon-Combes, P. Melinon, and A. Perez, J. Vac. Sci. Technol. A 21, 1519 (2003).
21. Š. Pick, I. Turek, and H. Dreysś, Solid State Commun. 124, 21 (2002).
22. V. Kumar and Y. Kawazoe, Phys. Rev. B 65, 125403 (2002).
23. J. E. Fowler, A. García, and J. M. Ugalde, Phys. Rev. A 60, 3058 (1999).
24. H. Grönbeck and A. Rośn, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.1549 54, 1549 (1996); S. K. Nayak, B. K. Rao, S. N. Khanna, and P. Jena, Chem. Phys. Lett. 259, 588 (1996).
25. H. Grönbeck and A. Rośn, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.1549 54, 1549 (1996); S. K. Nayak, B. K. Rao, S. N. Khanna, and P. Jena, Chem. Phys. Lett. 259, 588 (1996).
26. S. R. Liu, H. J. Zhai, and L. S. Wang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.153402 64, 153402 (2001); R. Guirado-López, F. Aguilera-Granja, and J. M. Montejano-Carrizales, Phys. Rev. B 65, 045420 (2002).
27. S. R. Liu, H. J. Zhai, and L. S. Wang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.153402 64, 153402 (2001); R. Guirado-López, F. Aguilera-Granja, and J. M. Montejano-Carrizales, Phys. Rev. B 65, 045420 (2002).
28. P. Mlynarski, M. Iglesias, M. Pereiro, D. Baldomir, and L. Wojtczak, Vacuum 54, 143 (1999).
29. C. Jamorski, A. Martinez, and M. Castro, Phys. Rev. B 55, 10905 (1997).
30. X. Wang, M. H. Lin, and Q. E. Zhang, Acta Chim. Sinica 62, 1689 (2004).
31. G. Te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
32. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
33. E. Van Lenthee, E. J. Bearends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
34. E. Van Lenthee, J. G. Snijders, and E. J. Bearends, J. Chem. Phys. 105, 6505 (1996).
35. A. M. James, P. Kowalczyk, R. Fournier, and B. Simard, J. Chem. Phys. 99, 8504 (1993)
36. S. K. Loh, L. Lian, and P. B. Armentrout, J. Am. Chem. Soc. 111, 3167 (1989).
37. A. M. James, P. Kowalczyk, E. Langlois, M. D. Campbell, A. Ogawa, and B. Simard, J. Chem. Phys. 101, 4485 (1994).
38. K. Sohn, S. Lee, L. M. Bylander, and L. Kleinman, Phys. Rev. B 39, 9983 (1989).
39. L. Goodwin and D. R. Salahub, Phys. Rev. A 47, R774 (1993).
40. H. J. Fan, C. W. Liu, and M. S. Liao, Chem. Phys. Lett. 273, 353 (1997).
41. A. Kant and B. Strauss, J. Chem. Phys. 41, 3806 (1964).
42. J. G. Dong, Z. Hu, R. Craig, J. R. Lombardi, and D. M. Lindsay, J. Chem. Phys. 101, 9280 (1994).
43. C. A. Arrington, T. Blume, M. D. Morse, M. Doverstål, and U. Sassenberg, J. Phys. Chem. 98, 1398 (1994).
44. K. Wade, Adv. Inorg. Chem. Radiochem. 18, 1 (1976).
45. D. Majumdar and K. Balasubramanian, J. Chem. Phys. 121, 4014 (2004).
46. X. Wang, M. H. Lin, K. Tan, F. Wang, and Q. E. Zhang, Chem. J. Chinese Univ. (in press).
47. P. v. R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. v. E. Hommes, J. Am. Chem. Soc. 118, 6317 (1996).
48. K. Wolinski, J. F. Hilton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
49. D. Ditchfiels, Mol. Phys. 27, 789 (1974).
50. R. McWeeny, Phys. Rev. 126, 1028 (1962).
51. J. L. Dodds, R. McWeeny, and A. J. Sadlej, Mol. Phys. 34, 1779 (1977).
52. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN98, revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
53. Z. Chen, A. Hirsch, S. Nagase, W. Thiel, and P. v. R. Schleyer, J. Am. Chem. Soc. 125, 15507 (2003).
54. R. B. King, Z. Chen, and P. v. R. Schleyer, Inorg. Chem. 43, 4564 (2004).
55. The Nature of The Chemical Bond and the Structure of Molecules and Crystals, edited by, L. Pauling, (Cornell University Press, Ithaca, 1960).
56. K. Tan, Y. B. Gu, and M. H. Lin, Chem. Res. Chin. Univ. 21, 96 (2005).
57. Metal Physics, edited by, D. Feng, (Science, Beijing, 2000), Vol. 1, p. 22.
58. J. L. Rodriguez-López, F. Aguilera-Granja, K. Michaelian, and A. Vega, Phys. Rev. B 67, 174413 (2003).
59. N. O. Jones, S. N. Khanna, T. Baruah, and M. R. Pederson, Phys. Rev. B 70, 045416 (2004).