Eley-Rideal and hot-atom dynamics of HD formation by H(D) incident from the gas phase on D(H)-covered Cu(111)

Faraday Discussions

Volumn 110, Issue , 1998, Pages 287-300

  Shalashilin, Dmitrii V ^a,c   Jackson, Bret ^a   Persson, Mats ^b  

^a UNIVERSITY OF MASSACHUSETTS   (United States)

^b UNIVERSITY OF GOTHENBURG   (Sweden)

^c SEMENOV INSTITUTE OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001298552     PISSN: 13596640     EISSN: None     Source Type: Journal    
DOI: 10.1039/a801130c     Document Type: Article

References (57)

1. R. I. Hall, I. Cadez, M. Landau, F. Pichou and C. Schermann, Phys. Rev. Lett., 1998, 60, 337.
2. C. J. Eenshustra, J. H. M. Bonnie, J. Los and H. J. Hopmann, Phys. Rev. Lett., 1988, 60, 341.
3. K. R. Lykke and B. D. Kay, in Laser Photoionization and Desorption Surface Analysis Techniques, ed. N. S. Nogar, Society of Photo Optical Instrumentation Engineers 1208, 1990, p. 18.
4. E. W. Kuipers, A. Vardi, A. Danon and A. Amirav, Phys. Rev. Lett., 1991, 66, 116.
5. C. T. Rettner, Phys. Rev. Lett., 1992, 69, 383.
6. C. T. Rettner and D. J. Auerbach, Science, 1994, 263, 365.
7. C. T. Rettner, J. Chem. Phys., 1994, 101, 1529.
8. C. T. Rettner and D. J. Auerbach, Phys. Rev. Lett., 1995, 74, 4551; J. Chem. Phys., 1996, 104, 2732; Surf. Sci., 1996, 357-358, 602.
9. C. T. Rettner and D. J. Auerbach, Phys. Rev. Lett., 1995, 74, 4551; J. Chem. Phys., 1996, 104, 2732; Surf. Sci., 1996, 357-358, 602.
10. C. T. Rettner and D. J. Auerbach, Phys. Rev. Lett., 1995, 74, 4551; J. Chem. Phys., 1996, 104, 2732; Surf. Sci., 1996, 357-358, 602.
11. D. D. Koleske, S. M. Gates and J. A. Schultz, J. Chem. Phys., 1993, 99, 5619.
12. D. D. Koleske, S. M. Gates and B. Jackson, J. Chem. Phys., 1994, 101, 3301.
13. C. C. Cheng, S. R. Lucas, H. Gutleben, W. J. Choyke and J. T. Yates Jr., J. Am. Chem. Soc., 1992, 114, 1429.
14. S. A. Buntin, J. Chem. Phys., 1996, 105, 2066.
15. T. A. Jachimowski and W. H. Weinberg, J. Chem. Phys., 1994, 101, 10997.
16. G. Eilmsteiner, W. Walkner and A. Winkler, Surf. Sci., 1996, 352-354, 263; G. Eilmsteiner and A. Winkler, Surf. Sci., 1996, 366, L750; J. Boh, G. Eilmsteiner, K. D. Rendulic and A. Winkler, Surf. Sci., 1998, 395, 98.
17. G. Eilmsteiner, W. Walkner and A. Winkler, Surf. Sci., 1996, 352-354, 263; G. Eilmsteiner and A. Winkler, Surf. Sci., 1996, 366, L750; J. Boh, G. Eilmsteiner, K. D. Rendulic and A. Winkler, Surf. Sci., 1998, 395, 98.
18. G. Eilmsteiner, W. Walkner and A. Winkler, Surf. Sci., 1996, 352-354, 263; G. Eilmsteiner and A. Winkler, Surf. Sci., 1996, 366, L750; J. Boh, G. Eilmsteiner, K. D. Rendulic and A. Winkler, Surf. Sci., 1998, 395, 98.
19. M. Xi and B. E. Bent, J. Chem. Phys., 1993, 97, 4167.
20. J. B. U. A. Schubert, A. Schenk, B. Winter, C. Lutterloh and J. Küppers, J. Chem. Phys., 1993, 99, 3125; C. Lutterloh, A. Schenk, J. Biener, B. Winter and J. Küppers, Surf. Sci., 1994, 316, L1039; C. Lutterloh, J. Biener, A. Schenk and J. Küppers, Surf. Sci., 1995, 331-333, 261; J. Chem. Phys., 1996; 104, 2392; J. Biener, C. Lutterloh, A. Schenk, K. Pöhlmann and J. Küppers, Surf. Sci., 1996, 365, 255.
21. J. B. U. A. Schubert, A. Schenk, B. Winter, C. Lutterloh and J. Küppers, J. Chem. Phys., 1993, 99, 3125; C. Lutterloh, A. Schenk, J. Biener, B. Winter and J. Küppers, Surf. Sci., 1994, 316, L1039; C. Lutterloh, J. Biener, A. Schenk and J. Küppers, Surf. Sci., 1995, 331-333, 261; J. Chem. Phys., 1996; 104, 2392; J. Biener, C. Lutterloh, A. Schenk, K. Pöhlmann and J. Küppers, Surf. Sci., 1996, 365, 255.
22. J. B. U. A. Schubert, A. Schenk, B. Winter, C. Lutterloh and J. Küppers, J. Chem. Phys., 1993, 99, 3125; C. Lutterloh, A. Schenk, J. Biener, B. Winter and J. Küppers, Surf. Sci., 1994, 316, L1039; C. Lutterloh, J. Biener, A. Schenk and J. Küppers, Surf. Sci., 1995, 331-333, 261; J. Chem. Phys., 1996; 104, 2392; J. Biener, C. Lutterloh, A. Schenk, K. Pöhlmann and J. Küppers, Surf. Sci., 1996, 365, 255.
23. J. B. U. A. Schubert, A. Schenk, B. Winter, C. Lutterloh and J. Küppers, J. Chem. Phys., 1993, 99, 3125; C. Lutterloh, A. Schenk, J. Biener, B. Winter and J. Küppers, Surf. Sci., 1994, 316, L1039; C. Lutterloh, J. Biener, A. Schenk and J. Küppers, Surf. Sci., 1995, 331-333, 261; J. Chem. Phys., 1996; 104, 2392; J. Biener, C. Lutterloh, A. Schenk, K. Pöhlmann and J. Küppers, Surf. Sci., 1996, 365, 255.
24. J. B. U. A. Schubert, A. Schenk, B. Winter, C. Lutterloh and J. Küppers, J. Chem. Phys., 1993, 99, 3125; C. Lutterloh, A. Schenk, J. Biener, B. Winter and J. Küppers, Surf. Sci., 1994, 316, L1039; C. Lutterloh, J. Biener, A. Schenk and J. Küppers, Surf. Sci., 1995, 331-333, 261; J. Chem. Phys., 1996; 104, 2392; J. Biener, C. Lutterloh, A. Schenk, K. Pöhlmann and J. Küppers, Surf. Sci., 1996, 365, 255.
25. S. Wehner and J. Küppers, J. Chem. Phys., 1998, 108, 3353; Th. Kammler, J. Lee and J. Küppers, J. Chem. Phys., 1997, 106, 7362.
26. S. Wehner and J. Küppers, J. Chem. Phys., 1998, 108, 3353; Th. Kammler, J. Lee and J. Küppers, J. Chem. Phys., 1997, 106, 7362.
27. Y.-S. Park, J.-Y Kim and J. Lee, Surf. Sci., 1996, 363, 62.
28. B. D. Thomas, J. J. N. Russel, P. E. Pehrsson and J. Butler, J. Chem. Phys., 1994, 100, 8425.
29. C. T. Rettner, D. J. Auerbach and J. Lee, J. Chem. Phys., 1996, 105, 10115.
30. P. Kratzer and W. Brenig, Surf. Sci., 1991, 254, 275.
31. B. Jackson and M. Persson, J. Chem. Phys., 1992, 96, 2378; Surf. Sci., 1992, 269-270, 195.
32. B. Jackson and M. Persson, J. Chem. Phys., 1992, 96, 2378; Surf. Sci., 1992, 269-270, 195.
33. B. Jackson, M. Persson and B. D. Kay, J. Chem. Phys., 1994, 100, 7687.
34. M. Persson and B. Jackson, J. Chem. Phys., 1995, 102, 1078.
35. M. Persson and B. Jackson, Chem. Phys. Lett., 1995, 237, 468.
36. B. Jackson and M. Persson, J. Chem. Phys., 1995, 103, 6257.
37. B. Jackson and M. Persson, in Elementary Processes in Excitations and Reactions on Solid Surfaces, ed. A. Okiji, H. Kasai and K. Makoshi, Springer Series in Solid-State Sciences, Vol. 121, Springer-Verlag, Berlin, 1996.
38. P. Kratzer and W. Brenig, Z. Phys. B, 1996, 99, 571.
39. S. Caratzoulas, B. Jackson and M. Persson, J. Chem. Phys., 1997, 107, 6420.
40. P. Kratzer, J. Chem. Phys., 1997, 106, 6752.
41. G. R. Darling and S. Holloway, Rep. Prog. Phys., 1995, 58, 1595.
42. J. Harris and B. Kasemo, Surf. Sci., 1981, 105, L281.
43. J. Strömqvist, L. Bengtsson, M. Persson and B. Hammer, Surf. Sci., 1998, 397, 382.
44. D. Shalashilin and B. Jackson, J. Chem. Phys., in press.
45. B. Hammer, M. Scheffler, K. Jacobsen and J. K. Nørskov, Phys. Rev. Lett., 1994, 73, 1400.
46. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404; J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B, 1996, 53, 1667; S. Wilke and M. Scheffler, Surf. Sci., 1995, 329, L605; G. Wiesenekker, G. J. Kroes, E. J. Baerends and R. C. Mowrey, J. Chem. Phys., 1995, 102, 3873; 1995, 103, 5168 (E).
47. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404; J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B, 1996, 53, 1667; S. Wilke and M. Scheffler, Surf. Sci., 1995, 329, L605; G. Wiesenekker, G. J. Kroes, E. J. Baerends and R. C. Mowrey, J. Chem. Phys., 1995, 102, 3873; 1995, 103, 5168 (E).
48. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404; J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B, 1996, 53, 1667; S. Wilke and M. Scheffler, Surf. Sci., 1995, 329, L605; G. Wiesenekker, G. J. Kroes, E. J. Baerends and R. C. Mowrey, J. Chem. Phys., 1995, 102, 3873; 1995, 103, 5168 (E).
49. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404; J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B, 1996, 53, 1667; S. Wilke and M. Scheffler, Surf. Sci., 1995, 329, L605; G. Wiesenekker, G. J. Kroes, E. J. Baerends and R. C. Mowrey, J. Chem. Phys., 1995, 102, 3873; 1995, 103, 5168 (E).
50. J. A. White, D. M. Bird, M. C. Payne and I. Stich, Phys. Rev. Lett., 1994, 73, 1404; J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B, 1996, 53, 1667; S. Wilke and M. Scheffler, Surf. Sci., 1995, 329, L605; G. Wiesenekker, G. J. Kroes, E. J. Baerends and R. C. Mowrey, J. Chem. Phys., 1995, 102, 3873; 1995, 103, 5168 (E).
51. J. H. McCreery and J. Wolken Jr., J. Chem. Phys., 1977, 67, 2551.
52. DACAPO version 1.18, B. Hammer, CAMP, Technical University, Denmark.
53. M. Persson, J. Strömqvist, L. Bengtsson, B. Jackson, D. Shalashilin and B. Hammer, J. Chem. Phys., submitted.
54. The first four sets of fourier terms, each set having the same coefficient, are (h,k) = (0,0); (- 1,1), (- 1,0), (0,1), (0, - 1), (1,0), (1, - 1); (- 2,1), (- 1,2), (- 1, - 1), (1,1), (1, - 2), (2, - 1) and (- 2,2), (- 2,0), (0,2), (0, - 2), (2,0), (2, - 2).
55. B. I. Dunlap, in Ab initio Methods in Quantum Chemistry-II, ed. K. P. Lawley, Wiley, 1987, p. 287.
56. We have tested the convergence with respect both to the number of k-points and the cut-off in kinetic energy for the plane waves in the super cell. For the standard cut-off of 50 Ry, an increase in the number of k points by a factor of three increases the total energy of the isolated molecule at r = 0.75 Å by less than 0.012 eV. For the values of 50, 60, 70 and 80 Ry for the cut-off the calculated energies of the spin-polarized H atom are - 13.542, - 13.555, - 13.572 and - 13.584, respectively, and the corresponding binding energies of the isolated molecule at r = 0.75 Å are 4.471, 4.499, 4.508 and 4.516 eV, respectively.
57. J. Dai and J. Z. H. Zhang, J. Chem. Phys., 1995, 102, 6280.