Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study

Journal of Physical Chemistry B

Volumn 105, Issue 18, 2001, Pages 4039-4044

  Jung, Yousung ^a   Choi, Cheol Ho ^a   Gordon, Mark S ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DANGLING BOND; INTERDIMER HYDROGEN BONDING; MULTIREFERENCE WAVE FUNCTION; QUANTUM CHEMICAL CLUSTER CALCULATION; SINGLE-CONFIGURATIONAL WAVE FUNCTION; SURFACE INTEGRATED MOLECULAR ORBITAL MOLECULAR MECHANICS;

ADSORPTION; CALCULATIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; QUANTUM THEORY; SILICON; WATER;

SURFACE CHEMISTRY;

EID: 0035837992     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003434p     Document Type: Article

References (29)

1. Chabal, Y. J.; Christman, S. B. Phys. Rev. B 1984, 29, 6974.
2. Irene, E. A. J. Electmchem. Soc. 1978, 125, 1708.
3. Raghavachari, K.; Chabal, Y. J.; Struck, L. M. Chem. Phys. Lett. 1996, 252, 230.
4. Schaefer, J. A.; Gopel, W. Surf. Sei. 1985, 155, 535.
5. Thiel, P. A.; Madey, T. E. Surf. Sei. Rep. 1987, 7, 211.
6. Waltenberg, H. N.; Yates, J. T., Jr. Chem. Rev. 1995, 95, 1589.
7. Gurevich, A. B.; Stefanov, B. B.; Weldon, M. K.; Chabal, Y. J.; Raghavachari, K. Phys. Rev. B 1998, 58, 13434.
8. Konecny, R.; Doren, D. J. J. Chem. Phys. 1997, 106, 2426.
9. Cho, J. H.; Kirn, K. S.; Lee, S. H.; Kang, M. H. Phys. Rev. B 2000, 61, 4503.
10. Gao, Q.; Dohnalek, Z.; Cheng, C. C.; Choyke, W. J.; Yates, J. T., ii. Surf. Sei. 1994, 372, 261.
11. Larsson, C. U. S.; Flodstrom, A. S.; Nyholm, R.; Incoccia, L.; Senf, F. J. Vac. Sci. Technol, A 1987, 5, 842.
12. Appelbaum, J. A.; Baraff, G. A.; Gamann, D. R. Phys. Reit. B 1976, 14, 588.
13. Hamers, R. J.; Tromp, R. M.; Demuth, J. E. Phys. Rev. B 1986, 34, 5343.
14. Radeke, M. R.; Carter, E. A. Anmi. Rev. Phys. Chem. 1997, 48, 243.
15. Redondo, A.; Goddard, W. A. J. Vac. Sei. Technol. 1982, 21, 344.
16. Nachtigall, P.; Jordan, K. D.; Janda, K. C. J. Chem. Phys. 1991, 95, 8652.
17. Wu, C. J.; Carter, E. A. Phys. Rev. B 1992, 45, 9065.
18. Jing, Z.; Whitten, J. L. Surf. Sei. 1992, 274, 106.
19. Jing, Z.; Whitten, J. L. J. Chem. 'Phys. 1995, 102, 3867.
20. Paulus, B. Surf. Sei. 1998, 408, 195.
21. Shoemaker, J. R.; Burgraff, L. W.; Gordon, M. S. /. Chem. Phys. 2000, 112, 2994.
22. Gordon, M. S.; Shoemaker, J. R.; Burggraf, L. W. J. Chem. Phys. In press.
23. Shoemaker, J. R.; Burgraff, L. W.; Gordon, M. S. J. Phys. Chem. A 1999, 103, 3245.
24. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
25. Dunning, T. H.; Hay, P. J. In Methods of Electronic Structure Theory; Schaeffer, H. F., III, Ed.; Plenum Press: New York, 1977.
26. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
27. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10, 1.
28. Nakano, H. J. Chem. Phys. 1993, 99, 7983.
29. This mixed basis set, consisting of HW(d) for the surface and 6-31G(d) for cyclopentadiene, worked very well in the study of a cycloaddition reaction of cyclopentadiene on the Si(100) surface recently performed in our group. The results with the mixed basis set were in good agreement with the DZV(d) all-electron basis results.