Adsorption of water on Si(100)-(2×1): A study with density functional theory

Journal of Chemical Physics

Volumn 106, Issue 6, 1997, Pages 2426-2435

  Konečný, Robert ^a   Doren, D J ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037651836     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473346     Document Type: Article

References (67)

1. J. W. Mayer and S. S. Lau, Electronic Materials Science: For Integrated Circuits in Si and GaAs (MacMillan, New York, 1990), Chap. 9.
2. E. A. Irene, J. Electrochem. Soc. 125, 1708 (1978).
3. P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987).
4. H. N. Waltenburg and J. T. Yates, Jr., Chem. Rev. 95, 1589 (1995).
5. X.-L. Zhou, C. R. Flores, and J. M. White, App. Surf. Sci. 62, 223 (1992).
6. R. K. Schulze and J. F. Evans, App. Surf. Sci. 81, 449 (1994).
7. K. Fujiwara, Surf. Sci. 108, 124 (1981).
8. D. Schmeisser, F. J. Himpsel, and G. Hollinger, Phys. Rev. B 27, 7813 (1983).
9. H. Ibach, H. Wagner, and D. Bruchmann, Solid State Commun. 42, 457 (1982).
10. F. Stucki, J. Anderson, G. J. Lapeyre, and H. H. Farrell, Surf. Sci. 143, 84 (1984).
11. Y. J. Chabal, Phys. Rev. B 29, 3677 (1984).
12. Y. J. Chabal and S. B. Christman, Phys. Rev. B 29, 6974 (1984).
13. L. M. Struck, J. Eng, Jr., B. E. Bent, Y. J. Chabal, G. P. Williams, A. E. White, S. Christman, E. E. Chaban, K. Raghavachari, G. W. Flynn, K. Radermacher, and S. Mantl, Mat. Res. Soc. Symp. Proc. 386, 395 (1995).
14. E. M. Oellig, R. Butz, H. Wagner, and H. Ibach, Solid State Commun. 51, 7 (1984).
15. W. Ranke and Y. R. Xing, Surf. Sci. 157, 339 (1985).
16. C. U. S. Larsson, A. S. Flodström, R. Nyholm, L. Incoccia, and F. Senf, J. Vac. Sci. Technol. A 5, 3321 (1987).
17. R. McGrath, R. Cimino, W. Braun, G. Thornton, and I. T. McGovern, Vacuum 38, 251 (1988).
18. K. Fives, R. McGrath, C. Stephens, I. T. McGovern, R. Cimino, D. S.-L. Law, A. L. Johnson, and G. Thornton, J. Phys.: Cond. Matt. 1, SB105 (1989).
19. E. Schröder-Bergen and W. Ranke, Surf. Sci. 236, 103 (1990).
20. C. U. S. Larsson, A. L. Johnson, A. Flodström, and T. E. Madey, J. Vac. Sci. Technol. A 5, 842 (1987).
21. A. L. Johnson, M. M. Walczak, and T. E. Madey, Langmuir 4, 277 (1988).
22. Q. Gao, Z. Dohnalek, C. C. Cheng, W. J. Choyke, and J. T. Yates, Jr., Surf. Sci. 312, 261 (1994).
23. H. Bu and J. W. Rabalais, Surf. Sci. 301, 285 (1994).
24. A. T. S. Wee, C. H. A. Huan, P. S. P. Thong, and K. L. Tan, Corrosion Sci. 36, 9 (1994).
25. M. C. Flowers, N. B. H. Jonathan, A. Morris, and S. Wright, Surf. Sci. 351, 87 (1996).
26. M. Chandler, Y. Z. Li, J. C. Patrin, and J. H. Weaver, Phys. Rev. B 48, 2493 (1993).
27. J. P. Lacharme, C. Sébenne, S. M. Chérif, M. Chikhi, N. Safta, and M. A. Zaïbi, App. Surf. Sci. 65/66, 598 (1993).
28. L. Andersohn and U. Köhler, Surf. Sci. 284, 77 (1993).
29. G. Ghidini and F. W. Smith, J. Electrochem. Soc. 131, 2924 (1984).
30. S. Ciraci and H. Wagner, Phys. Rev. B 27, 5180 (1983).
31. S. Katircioglu, Surf. Sci. 187, 569 (1987).
32. N. Russo, M. Toscano, V. Barone, and F. Lelj, Surf. Sci. 180, 599 (1987).
33. V. Barone, Surf. Sci. 189/190, 106 (1987).
34. C. K. Ong, Solid State Commun. 72, 1141 (1989).
35. C. Engler, Phys. Stat. Sol. B 159, 721 (1990).
36. K. Raghavachari, Y. J. Chabal, and L. M. Struck, Chem. Phys. Lett. 252, 230 (1996).
37. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
38. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
39. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
40. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
41. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
42. UniChem User's Guide (Cray Research, Inc., Mendota Heights, MN, 1995).
43. TZ94P: (311/1) for H, (7111/411/1) for O and (73111/6111/1) for Si.
44. TZ94Aux: (4/1/1) for H, (7/3/3) for O and (9/4/4) for Si.
45. M. J. Frisch et al., GAUSSIAN 94 (Gaussian Inc., Pittsburgh, 1995).
46. The precise values of the buckling angle and stabilization energy are sensitive to the basis set used. Other bases predict larger buckling angles (up to 15°) and stabilization (up to 2 kcal/mol) in the single-dimer model.
47. B. W. Holland, C. B. Duke, and A. Paton, Surf. Sci. 140, L269 (1984).
48. N. Jedrecy, M. Sauvage-Simkin, R. Pinchaux, J. Massies, N. Greiser, and V. H. Etgens, Surf. Sci. 230, 197 (1990).
49. G. Jayaram, P. Xu, and L. D. Marks, Phys. Rev. Lett. 71, 3489 (1993).
50. R. A. Wolkow, Phys. Rev. Lett. 68, 2636 (1992).
51. N. Roberts and R. J. Needs, Surf. Sci. 236, 112 (1990).
52. J. Dabrowski and M. Scheffler, App. Surf. Sci. 56-58, 15 (1992).
53. E. Pehlke and M. Scheffler, Phys. Rev. Lett 74, 952 (1995).
54. S. Pai and D. Doren, J. Chem. Phys. 103, 1232 (1995).
55. D. J. Doren, Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. 95, p. 1.
56. P. Kratzer, B. Hammer, and J. K. Nørskov, Chem. Phys. Lett. 229, 645 (1994).
57. A. Vittadini and A. Selloni, Chem. Phys. Lett. 235, 334 (1995).
58. Q. Liu and R. Hoffmann, J. Am. Chem. Soc. 117, 4082 (1995).
59. D. J. Doren and J. C. Tully, Langmuir 4, 256 (1988).
60. D. J. Doren and J. C. Tully, J. Chem. Phys. 94, 8428 (1991).
61. P. Nachtigall, K. D. Jordan, and C. Sosa, J. Chem. Phys. 101, 8073 (1994).
62. P. Nachtigall, K. D. Jordan, A. Smith, and H. Jonsson, J. Chem. Phys. 104, 148 (1996).
63. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995).
64. J. A. Odutola and T. R. Dyke, J. Chem. Phys. 72, 5062 (1980).
65. G. Rauhut and P. Pulay, J. Phys. Chem. 99, 3093 (1995).
66. K. W. Kołasiński, Int. J. Mod. Phys. B 9, 2753 (1995).
67. Although there remains some controversy about whether this transition state corresponds to the dominant reaction path for hydrogen adsorption and desorption on the real surface (see Refs. 55 and 66), this comparison is valuable for understanding the difference in activation barriers for the two molecules on similar reaction paths.