Embedded cluster model for chemisorption using density functional calculations: Oxygen adsorption on the Al(100) surface

Journal of Chemical Physics

Volumn 108, Issue 2, 1998, Pages 743-756

  Duarte, Hélio A ^a   Salahub, Dennis R ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; APPROXIMATION THEORY; ATOMS; BAND STRUCTURE; BINDING ENERGY; CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; OXYGEN; PROBABILITY DENSITY FUNCTION; SURFACES;

EMBEDDED CLUSTER MODEL; MOLECULAR ORBITAL; OXYGEN ADSORPTION;

ADSORPTION;

EID: 0032495294     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475434     Document Type: Article

References (80)

1. Cluster Models for Surface and Bulk Phenomena, edited by G. Pacchioni, P. S. Bagus and F. Parmigiani, NATO ASI Ser. (Plenum, New York, 1992).
2. The Challenge of d and f Electrons, Theory and Computation, edited by D. Salahub and M. Zerner, ACS Symp. Ser. 394 (ACS, Washington, 1989).
3. H. Nakatsuji, Int. J. Quantum Chem. 26, 725 (1992).
4. H. Nakatsuji, J. Chem. Phys. 87, 4995 (1987).
5. J. A. Mejias and J. F. Sanz, J. Chem. Phys. 102, 327 (1995); Chem. Phys. 191, 133 (1995).
6. J. A. Mejias and J. F. Sanz, J. Chem. Phys. 102, 327 (1995); Chem. Phys. 191, 133 (1995).
7. B. Kirtman and C. de Melo, J. Chem. Phys. 75, 4592 (1981); B. Kirtman, ibid. 79, 835 (1983).
8. B. Kirtman and C. de Melo, J. Chem. Phys. 75, 4592 (1981); B. Kirtman, ibid. 79, 835 (1983).
9. M. Matos, B. Kirtman, and C. DeMelo, J. Chem. Phys. 88, 1019 (1988).
10. K. Robins and B. Kirtman, J. Chem. Phys. 99, 6777 (1993).
11. B. Kirtman and C. Dykstra, J. Chem. Phys. 85, 2791 (1986).
12. B. Kirtman, Int. J. Quantum Chem. 55, 103 (1995).
13. C. Pisani, Phys. Rev. B 17, 3143 (1978).
14. C. Pisani, R. Dovesi, and P. Carosso, Phys. Rev. B 20, 5345 (1979).
15. S. Krüger, U. Birkenheuer, and N. Rösch, J. Electron Spectrosc. Relat. Phenom. 69, 31 (1994).
16. S. Krüger and N. Rösch, J. Phys. C 6, 8149 (1994).
17. U. Gutdeutsch, U. Birkenheuer, S. Krüger, and N. Rösch, J. Chem. Phys. 106, 6020 (1997).
18. J. L. Whitten and T. A. Pakkanen, Phys. Rev. B 21, 4357 (1980).
19. P. Cremaschi and J. L. Whitten, Theor. Chim. Acta 72, 485 (1987).
20. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 104, 2946 (1996).
21. T. A. Wesolowski and A. Warshel, J. Chem. Phys. 97, 8050 (1993).
22. P. Cortona, Phys. Rev. B 46, 2008 (1992).
23. M. Weinert, J. Math. Phys. 22, 2433 (1981).
24. B. Weimert, J. Noffke, and L. Fritsche, Surf. Sci. 289, 397 (1993).
25. O. Rader, C. Carbone, W. Clemens, E. Vescovo, S. Blugel, W. Eberhardt, and W. Gudat, Surf. Sci. 287, 736 (1993).
26. H. Kobayashi, D. R. Salahub, and T. Ito, J. Phys. Chem. 98, 5487 (1994).
27. P. H. T. Philipsen, G. te Velde, and E. J. Baerends, Chem. Phys. Lett. 226, 583 (1994).
28. H. Bjork, S. Matthias, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994); K. Gundersen, K. W. Jacobsen, and J. K. Norskov, Surf. Sci. 304, 131 (1994); B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 69, 1971 (1992); P. Kratzer, B. Hammer, and J. K. Norskov, J. Chem. Phys. 105, 5595 (1996).
29. H. Bjork, S. Matthias, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994); K. Gundersen, K. W. Jacobsen, and J. K. Norskov, Surf. Sci. 304, 131 (1994); B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 69, 1971 (1992); P. Kratzer, B. Hammer, and J. K. Norskov, J. Chem. Phys. 105, 5595 (1996).
30. H. Bjork, S. Matthias, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994); K. Gundersen, K. W. Jacobsen, and J. K. Norskov, Surf. Sci. 304, 131 (1994); B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 69, 1971 (1992); P. Kratzer, B. Hammer, and J. K. Norskov, J. Chem. Phys. 105, 5595 (1996).
31. H. Bjork, S. Matthias, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994); K. Gundersen, K. W. Jacobsen, and J. K. Norskov, Surf. Sci. 304, 131 (1994); B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 69, 1971 (1992); P. Kratzer, B. Hammer, and J. K. Norskov, J. Chem. Phys. 105, 5595 (1996).
32. J. L. Whitten and H. Yang, Surf. Sci. Rep. 218, 55 (1996).
33. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
34. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
35. A. Rochefort and R. Fournier, J. Chem. Phys. 100, 13506 (1996).
36. A. Rochefort, P. H. McBreen, and D. R. Salahub, Surf. Sci. 347, 11 (1996).
37. H. Kobayashi, D. R. Salahub, and T. Ito, Catal. Today 23, 357 (1995).
38. K. M. Neyman and N. Rösch, Surf. Sci. 307-309, 1193 (1994).
39. P. Hu, D. A. King, S. Crampin, M. H. Lee, and M. C. Payne, Chem. Phys. Lett. 230, 501 (1994).
40. H. A. Duarte and D. R. Salahub, J. Phys. Chem. (submitted).
41. D. R. Salahub et al., in Theoretical and Computational Approaches to Interface Phenomena, edited by H. Sellers and J. T. Golab (Plenum, New York, 1995), p. 187.
42. J. L. Whitten, Phys. Rev. B 24, 1810 (1981).
43. S. F. Boys and J. M. Foster, Rev. Mod. Phys. 32, 300,303 (1960).
44. Localization and delocalization in Quantum Chemistry: Atoms and Molecules in the Ground State, edited by O. Chalvet, R. Daudel, S. Diner, and J. P. Malrieu (Reidel, Dordrecht, 1975), Vol. 1.
45. J. L. Whitten, Chem. Phys. 177, 387 (1993).
46. A. St-Amant, thesis. University of Montreal, 1992.
47. J. Andzelm, E. Radzio, and D. R. Salahub, J. Chem. Phys. 83, 4573 (1985).
48. H. Sambe and R. H. Felton, J. Chem. Phys. 62, 1122 (1975).
49. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396,4993 (1979).
50. V. Russier, Phys. Rev. B 45, 8894 (1992).
51. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
52. D. Mermin, Phys. Rev. 137, A1441 (1965).
53. J. F. Janak, Phys. Rev. B 18, 7165 (1978).
54. V. Russier, D. R. Salahub, and C. Mijoule, Phys. Rev. B 42, 5046 (1990).
55. H. Nakatsuji, H. Nakai, and Y. Fukunishi, J. Chem. Phys. 95, 640 (1991).
56. M. E. Casida, C. D. Daul, A. Goursot, A. Koester, L. Petterson, E. Proynov, A. St-Amant, D. R. Salahub, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, and A. Vela, deMon Software- deMon-KS3 Module, University of Montreal, 1996.
57. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990).
58. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
59. A. D. Becke. Phys. Rev. A 38, 3098 (1988).
60. J. P. Perdew, Phys. Rev. B 34, 7406E (1986); 33, 8822 (1986).
61. J. P. Perdew, Phys. Rev. B 34, 7406E (1986); 33, 8822 (1986).
62. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992); N. Godbout, Thesis, University of Montreal, 1996.
63. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992); N. Godbout, Thesis, University of Montreal, 1996.
64. A. Martínez, A. Vela, D. R. Salahub, P. Calaminici, and N. Russo, 101, 10677 (1994).
65. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
66. L. L. Lauderback, A. J. Lynn, C. J. Waltman, and S. A. Larson, Surf. Sci. 243, 323 (1991).
67. K. L. Bedford and A. B. Kunz, Phys. Rev. B 25, 2119 (1982).
68. R. P. Messmer and D. R. Salahub, Phys. Rev. B 16, 3415 (1977).
69. See H. B. Schlegel, in Ab-Initio Methods in Quantum Chemistiy-I, edited by K. P. Lawley (Wiley, New York, 1987).
70. B. Rosen, Selected Constants Spectroscopic Data Relative to Diatomic Molecules (Pergamon, Paris, 1970).
71. I. P. Batra and L. Kleinman, J. Electron Spectrosc. Relat. Phenom. 33, 175 (1984) and references therein.
72. L. L. Lauderback and S. A. Larson, Surf. Sci. 234, 135 (1990).
73. A. Hoffman, Ts. Maniv, and M. Folman, Surf. Sci. 182, 56 (1987).
74. M. L. den Boer, T. L. Einstein, W. T. Elam, R. L. Park, L. D. Roelofs, and G. E. Laramore, Phys. Rev. Lett. 44, 496 (1980).
75. S. A. Larson and L. L. Lauderback, Surf. Sci. 284, 1 (1993).
76. R. P. Messmer and D. R. Salahub, Chem. Phys. Lett. 49, 59 (1977).
77. R. P. Messmer, D. R. Salahub, and J. W. Davenport, Chem. Phys. Lett 57, 29 (1978).
78. S. A. Flodström, L. G. Petersson, and S. B. M. Hagström, J. Vac. Sci. Technol. 13, 280 (1976).
79. K. Y. Yu, J. N. Miller, P. Chye, W. E. Spicer, N. D. Lang and A. R. Williams, Phys. Rev. B 14, 280 (1976).
80. S. A. Flodström, R. Z. Bachrach, R. S. Bauer, and S. B. M. Hagström, Phys. Rev. Lett. 37, 1282 (1976).