Relativistic computational investigation: The geometries and electronic properties of TaSi n + (n = 1-13, 16) clusters

Journal of Physical Chemistry A

Volumn 110, Issue 23, 2006, Pages 7453-7460

  Guo, Ping ^a   Ren, Zhao Yu ^a   Yang, A Ping ^a   Han, Ju Guang ^b   Bian, Jiang ^c   Wang, Guang Hou ^d  

^a NORTHWEST UNIVERSITY   (China)

^b MONTANA STATE UNIVERSITY   (United States)

^c PEKING UNIVERSITY   (China)

^d NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGED CLUSTERS; HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); HOMO-LUMO GAPS; LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO);

ATOMIC PHYSICS; CHEMICAL REACTIONS; ELECTRONIC PROPERTIES; FULLERENES; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

TANTALUM COMPOUNDS;

EID: 33745684980     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp060130f     Document Type: Article

References (48)

1. Koyasu, K.; Akutsu, M.; Mitsui, M.; Nakajima, A. J. Am. Chem. Soc. 2005, 127, 4998.
2. Jarrold, M. F. Science 1991, 252, 1085.
3. Bloomfield, L. A.; Freeman, R. R.; Brown, W. L. Phys. Rev. Lett. 1985, 54, 2246.
4. Li S.; Van Zee, R. J.; Weltner, W., Jr.; Raghavachari, K. Chem. Phys. Lett. 1995, 243, 275.
5. Han, J. G.; Hagelberg, F. Comput. Lett. 2005, 1, 230.
6. Raghavachari, K.; Rohlfing, C. M. J. Chem. Phys. 1986, 84, 5673.
7. Raghavachari, K.; Rohlfmg, C. M. J. Chem. Phys. 1988, 89, 2219.
8. Kaxiras, E.; Jackson, K. Phys. Rev. Lett. 1993, 71, 727.
9. Rothlisberger, U.; Andreoni, W.; Parrinello, M. Phys. Rev. Lett. 1994, 72, 665.
10. Ho, K. M.; Shvartsburg, A. A.; Pan, B.; Lu Z. Y.; Wang, C. Z.; Wacker, J. G.; Fye, J.; Jarrold, M. F. Nature 1998, 392, 582.
11. Hagelberg, F.; Leszczynski, J.; Murashov, V. THEOCHEM 1998, 454, 209.
12. Rata, I.; Shvartsburg, A: A.; Horoi, M.; Frauenheim, T.; Siu, K. W. M.; Jackson, K. A. Phys. Rev. Lett. 2000, 85, 546.
13. Kumar, V.; Kawazoe, Y. Phys. Rev. Lett. 2001, 87, 045503.
14. Zhao, R. N.; Ren, Z. Y.; Guo, P.; Bai, J. T.; Zhang, C. H.; Han, J. G. J. Phys. Chem. A. 2006, 110, 4071.
15. Kumar, V.; Kawazoe, Y. Phys. Rev. B 2002, 65, 073404.
16. Wang J.; Han J. G. J. Chem. Phys. 2005, 123, 64306.
17. Singh, A. K.; Briere T. M.; Kumar, V.; Kawazoe, Y. Phys. Rev. Lett. 2003, 91, 146802.
18. Beck, S. M. J. Chem. Phys. 1987, 87, 4233.
19. Beck, S. M. J. Chem. Phys. 1989, 90, 6306.
20. Hiura, H.; Miyazaki, T.; Kanayama, T. Phys. Rev. Lett. 2001, 86, 1733.
21. Han, J. G.; Hagelberg F. THEOCHEM 2001, 549, 165.
22. Han, J. G.; Hagelberg F. Chem. Phys. 2001, 263, 255.
23. Han, J. G.; Shi, Y. Y. Chem. Phys. 2001, 266, 33.
24. Xiao, C.; Hagelberg, F.; Ovcharenko, I.; Lester, W. A., Jr. THEOCHEM 2001, 549, 181.
25. Xiao, C.; Hagelberg, F.; Lester, W. A., Jr. Phys. Rev. B 2002, 66, 075425.
26. Khanna, S. N.; Rao, B. K.; Jena, P. Phys. Rev. Lett. 2002, 89, 016803.
27. Han, J. G. Chem. Phys. 2003, 286, 181.
28. Gueorguiev, G. K.; Pacheco, J. M. J. Chem. Phys. 2003, 119, 10313.
29. Lu, J.; Nagase, S. Phys. Rev. Lett 2003, 90, 115506.
30. Sen, P.; Mitas, L. Phys. Rev. B 2003, 68, 155404.
31. Han, J. G.; Ren, Z. Y.; Lu, B. Z. J. Phys. Chem. A 2004, 108, 5100.
32. Guo, P.; Ren, Z. Y.; Wang, F.; Bian, J.; Han, J. G.; Wang, G. H. J. Chem. Phys. 2004, 121, 12265.
33. Kawamura, H.; Kumer, V.; Kawazoe, Y. Phys. Rev. B 2004, 70, 245433.
34. Ren, Z. Y.; Li, F.; Guo, P.; Han, J. G. THEOCHEM 2005, 718, 165.
35. Jia, L. C. et al., submitted for publication.
36. Wang, J.; Han, J. G. J. Phys. Chem. B 2006, 110, 7820.
37. van Lenthee, E.; Bearends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
38. van Lenthee, E.; Snijders, J. G.; Bearends, E. J. J. Chem. Phys. 1996, 105, 6505.
39. Velde, G. Te; Baerends, E. J. J. Comput. Phys. 1992, 99, 84.
40. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
41. Becke, A. D. Phys. Rev. A 1988, 38, 2398.
42. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8822.
43. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
44. Chatillon, C.; Aillbert, M.; Pattoret, A.; Acad, C. R. Sci. Ser. 1975, C 280, 1505
45. Honea, E. C.; Ogura, A.; Peale, D. R.; Félix, C.; Murray, C. A.; Raghavachari, K.; Sprenger, W. O.; Jarrold, M. F.; Brown, W. L. J. Chem. Phys. 1999, 110, 12161
46. (a) Huaiming, W.; Craig, R.; Haouari, H.; Dong, J. G.; Hu, Z. D.; Vivoni, A.; Lombardi, J. R.; Lindsay, D. M. J. Chem. Phys. 1995, 103, 3289.
47. (b) Bérces, A. Spectrochim. Acta, Part A 1997, 53, 1257.
48. Majumdar, D.; Balasubramanian, K. Chem. Phys. Lett. 1998, 284, 273.