Structural and electronic properties of small titanium clusters: A density functional theory and anion photoelectron spectroscopy study

Journal of Chemical Physics

Volumn 118, Issue 5, 2003, Pages 2116-2123

  Castro, Miguel ^a   Liu, Shu Rong ^b,c   Zhai, Hua Jin ^a   Wang, Lai Sheng ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPOSITION EFFECTS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

ADIABATIC ELECTRON BINDING ENERGY; ICOSAHEDRAL STRUCTURE; PENTAGONAL BIPYRAMIDAL STRUCTURES;

TITANIUM;

EID: 0037327131     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1532000     Document Type: Article

References (37)

1. J. A. Alonso, Chem. Rev. 100, 637 (2000).
2. C. Massobrio, A. Pasquarello, and R. Car, Phys. Rev. Lett. 75, 2104 (1995).
3. H. Kietzmann, J. Morenzin, P. S. Bechthold, G. Ganteför, W. Eberhardt, D. S. Yang, P. A. Hackett, R. Fournier, T. Peng, and C. Chen, Phys. Rev. Lett. 77, 4528 (1996).
4. N. Binggeli and J. R. Chelikowsky, Phys. Rev. Lett. 75, 493 (1995).
5. J. Muller, B. Liu, A. A. Shvartsburg, S. Ogut, J. R. Chelikowsky, K. W. M. Siu, K. M. Ho, and G. Ganteför, Phys. Rev. Lett. 85, 1666 (2000).
6. J. Akola, M. Manninen, H. Häkkinen, U. Landman, X. Li, and L. S. Wang, Phys. Rev. B 60, R11297 (1999).
7. J. Akola, M. Manninen, H. Hakkinen, U. Landman, X. Li, and L. S. Wang, Phys. Rev. B 62, 13216 (2000).
8. S. E. Weber and P. Jena, Chem. Phys. Lett. 281, 401 (1997).
9. S. N. Khanna and P. Jena, Chem. Phys. Lett. 336, 467 (2001).
10. S. N. Khanna, M. Beltran, and P. Jena, Phys. Rev. B 64, 235419 (2001).
11. L. S. Wang and X. Li, in Clusters and Nanostructure Interfaces, edited by P. Jena, S. N. Khanna, and B. K. Rao (World Scientific, Singapore, 2000), p. 293.
12. S. R. Liu, H. J. Zhai, and L. S. Wang, Phys. Rev. B 64, 153402 (2001).
13. S. R. Liu, H. J. Zhai, and L. S. Wang, Phys. Rev. B 65, 113401 (2002).
14. S. H. Wei, J. Q. You, X. H. Yan, and X. G. Gong, J. Chem. Phys. 113, 11127 (2000).
15. J. Zhao, Q. Qiu, B. Wang, J. Wang, and G. Wang, Solid State Commun. 118, 157 (2001).
16. S. R. Liu, H. J. Zhai, M. Castro, and L. S. Wang, J. Chem. Phys. 118, 2108 (2003), preceding paper.
17. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990).
18. D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, and J. Ushio, in Density Functional Methods in Chemistry, edited by J. Labanowski and J. Andzelm (Springer, New York, 1991).
19. D. R. Salahub, M. Castro, and E. I. Proynov, in Relativistic and Electron Correlation Effects in Molecules and Solids, edited by G. L. Malli (Plenum, New York, 1994).
20. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
21. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
22. J. P. Perdew, Phys. Rev. B 33, 8822 (1986)
23. J. P. Perdew, Phys. Rev. B 34, 7406 (1986).
24. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
25. H. B. Schlegal, in Ab Initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, New York, 1987), Vol. 1.
26. R. S. Mulliken, J. Chem. Phys. 23, 1841 (1955).
27. I. Meyer, J. Mol. Struct.: THEOCHEM 149, 81 (1987).
28. M. Castro, C. Jamorsky, D. R. Salahub, Chem. Phys. Lett. 271, 133 (1997).
29. M. Castro, Int. J. Quantum Chem. 64, 223 (1997).
30. M. Castro and D. R. Salahub, Phys. Rev. B 49, 11842 (1994).
31. L. S. Wang, X. Li, and H. F. Zhang, Chem. Phys. 262, 53 (2000).
32. A. Anderson, J. Chem. Phys. 64, 4046 (1976).
33. A. Taneda and Y. Kawazoe, Mater. Trans., JIM 41, 635 (2000).
34. L. Lian, C. X. Su, and P. B. Armentrout, J. Chem. Phys. 97, 4084 (1992).
35. M. Sakurai, K. Watanabe, K. Sumiyama, and K. Suzuki, J. Chem. Phys. 111, 235 (1999).
36. H. Wu, S. R. Desai, and L. S. Wang, Phys. Rev. Lett. 76, 212 (1996).
37. D. C. Douglass, J. P. Bucher, and L. A. Bloomfield, Phys. Rev. B 45, 6341 (1992).