Global optimization of H-passivated Si clusters at the Ab initio level via the GAM1 semiempirical method

Journal of Physical Chemistry B

Volumn 108, Issue 19, 2004, Pages 6025-6034

  Ge, Yingbin ^a   Head, John D ^a  

^a UNIVERSITY OF HAWAII   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; DIAMONDS; ENERGY UTILIZATION; GENETIC ALGORITHMS; HYDROGEN; MOLECULAR STRUCTURE; OPTIMIZATION; PARAMETER ESTIMATION; STOICHIOMETRY;

CLUSTERS; CONFIGURATION; ENERGY DEVIATION; GLOBAL MINIMUM;

SILICON;

EID: 2542486254     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049949o     Document Type: Article

References (32)

1. Sari, L.; McCarthy, M. C.; Schaefer, H. F.; Thaddeus, P. J. Am. Chem. Soc. 2003, 125, 11409.
2. Chambreau, S. D.; Wang, L. M.; Zhang, J. S. J. Phys. Chem. A 2002, 106, 5081.
3. Katzer, G.; Ernst, M. C.; Sax, A. F.; Kalcher, J. J. Phys. Chem. A 1997, 101, 3942.
4. Onida, G.; Andreoni, W. Chem. Phys. Lett. 1995, 243, 183.
5. Miyazaki, T.; Uda, T.; Such, I.; Terakura, K. Surf. Sci. 1997, 377, 1046.
6. Miyazaki, T.; Uda, T.; Stich, I.; Terakura, K. Chem. Phys. Lett. 1996, 261, 346.
7. Miyazaki T.; Uda T.; Stich I.; Terakura K. Chem. Phys. Lett. 1998, 284, 12.
8. Meleshko, V.; Morokov, Y.; Schweigen, V. Chem. Phys. Lett. 1999, 300, 118.
9. Meleshko, V. P.; Morokov, Y. N.; Schweigen, V. A. J. Struct. Chem. 1999, 40, 10.
10. Meleshko, V. P.; Morokov, Y. N.; Schweigen, V. A. J. Struct. Chem. 1999, 40, 503.
11. Swihart, M. T.; Girshick, S. L. Chem. Phys. Lett. 1999, 307, 527.
12. Judson R. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1999; Vol. 10, p 1.
13. Johnston, R. L. Dalton Trans. 2003, 4193.
14. Deaven, D. M.; Ho, K. M. Phys. Rev. Lett. 1995, 75, 288.
15. Hartke, B. J. Comput. Chem. 1999, 20, 1752.
16. Ge, Y.; Head, J. D. J. Phys. Chem. B 2002, 106, 6997.
17. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
18. Tsai, C. J.; Jordan, K. D. J. Phys. Chem. 1993, 97, 11227.
19. Ge, Y.; Head, J. D. Int. J. Quantum Chem. 2003, 95, 617.
20. Hartke, B. Chem. Phys. Lett. 1996, 258, 144.
21. Hartke, B. Theor. Chem. Acc. 1998, 99, 241.
22. Dewar, M. J. S.; Jie, C. Organometallics 1987, 6, 1486.
23. GAMESS, The General Atomic and Molecular Electronic Structure System; Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
24. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
25. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
26. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
27. Rossi, I.; Truhlar, D. G. Chem. Phys. Lett. 1995, 233, 231.
28. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
29. Rohlfing, C. M.; Raghavachari, K. Chem. Phys. Lett. 1990, 167, 559.
30. Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1977; Vol. 3, p 1.
31. Krüger, T.; Sax, A. F. J. Comput. Chem. 2001, 22, 151.
32. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.