Chemisorption of H on Pd(111): An ab initio approach with ultrasoft pseudopotentials

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 3, 1996, Pages 2157-2166

  Dong, W ^a   Kresse, G ^b   Furthmuller J ^b   Hafner, J ^b  

^a UNIVERSITÉ DE LYON   (France)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001136423     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.2157     Document Type: Article

References (72)

1. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
2. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
3. M. J. Gillan, J. Phys. Condens. Matter 1, 689 (1989).
4. M. P. Teter, M. C. Payne and D. C. Allan, Phys. Rev. B 40, 12t255 (1989).
5. J. Stich, R. Car, M. Parrinello and S. Baroni, Phys. Rev. B 39, 4997 (1989).
6. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
7. G. Kresse and J. Hafner, Phys. Rev. B 48, 13t115 (1993).
8. D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).
9. G. B. Bachelet, H. S. Greenside, G. A. Baraff and M. Schlüter, Phys. Rev. B 24, 4745 (1981).
10. G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
11. D. Vanderbilt, Phys. Rev. B 32, 8412 (1985).
12. A. M. Rappe, K. M. Rabe, E. Kaxiras and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
13. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
14. G. Kresse and J. Hafner, J. Phys. Condens. Matter 6, 8245 (1994).
15. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
16. G. P. Srivastava and D. Weaire, Adv. Phys. 36, 463 (1987).
17. S. G. Louie, K. M. Ho and M. L. Cohen, Phys. Rev. B 19, 1774 (1979).
18. C. T. Chan, D. Vanderbilt and S. G. Louie, Phys. Rev. B 33, 2455 (1986).
19. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
20. A. Pasquarelleo, K. Laasonen, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. Lett. 69, 1982 (1992).
21. K. Laasonen, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 43, 6796 (1991).
22. K. Laasonen, A. Pasquarello, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 47, 10t142 (1993).
23. K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys. 99, 9080 (1993).
24. See, e.g., Hydrogen in Metals I and II, edited by G. Alefeld and J. Völkl, Topics in Applied Physics Vols. 28 and 29 (Springer-Verlag, Berlin, 1978).
25. K. Christmann, Surf. Sci. Rep. 9, 1 (1988).
26. K. Christmann, G. Ertl and D. Schober, Surf. Sci. 40, 61 (1973).
27. H. Conrad, G. Ertl and E. E. Latta, Surf. Sci. 41, 435 (1974).
28. M. G. Cattania, V. Penka, R. J. Behm, K. Christmann and G. Ertl, Surf. Sci. 126, 382 (1983).
29. H. Ohtani, M. A. Van Hove and G. A. Somorjai, Surf. Sci. 187, 372 (1987).
30. T. E. Felter, E. G. Sowa, and M. A. Van Hove, Phys. Rev. B 40, 891 (1989).
31. C. J. Barnes, M. Q. Ding, M. Lindroos, R. D. Diehl and D. A. King, Surf. Sci. 162, 59 (1985).
32. T. E. Felter and R. H. Stulen, J. Vac. Sci. Technol. A 3, 1566 (1985).
33. T. E. Felter, S. M. Foiles, M. S. Daw and R. H. Stulen, Surf. Sci. 171, L379 (1986).
34. H. Conrad, G. Ertl, J. Küppers and E. E. Latta, Surf. Sci. 58, 578 (1976).
35. J. E. Demuth, Surf. Sci. 65, 369 (1977).
36. W. Eberhardt, F. Greuter and E. W. Plummer, Phys. Rev. Lett. 46, 1085 (1981).
37. W. Eberhardt, S. G. Louie and E. W. Plummer, Phys. Rev. B 28, 465 (1983).
38. F. P. Netzer and M. M. El Gomati, Surf. Sci. 124, 26 (1983).
39. J. P. Muscat and D. M. Newns, Surf. Sci. 80, 189 (1979).
40. J. P. Muscat, Surf. Sci. 110, 85 (1981).
41. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).
42. P. Nordlander, S. Holloway and J. K. Norskov, Surf. Sci. 136, 59 (1984).
43. S. G. Louie, Phys. Rev. Lett. 40, 1525 (1978).
44. S. G. Louie, Phys. Rev. Lett. 42, 476 (1979).
45. D. Tomanek, S. G. Louie and C. T. Chan, Phys. Rev. Lett. 57, 2594 (1986).
46. D. Tomanek. Z. Sun and S. G. Louie, Phys. Rev. B 43, 4699 (1991).
47. N. A. Baykara, J. Andzelm, D. R. Salahub and S. Z. Baykata, Int. J. Quantum Chem. 29, 1025 (1986).
48. I. Papai, D. R. Salahub and C. Mijoule, Surf. Sci. 236, 241 (1990).
49. M. J. Stott and E. Zaremba, Phys. Rev. B 22, 1564 (1980).
50. J. K. Norskov and N. D. Lang, Phys. Rev. B 21, 2131 (1980).
51. V. Russier, D. R. Salahub and C. Mijoule, Phys. Rev. B 42, 5046 (1990).
52. D. R. Hamann, J. Electron. Spectrosc. Relat. Phenom. 44, 1 (1987).
53. B. Hammer, M. Scheffler, K. W. Jacobsen and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994).
54. S. Wilke and M. Scheffler, Surf. Sci. 329, L605 (1995).
55. A. Gross, S. Wilke and M. Scheffler, Phys. Rev. Lett. 75, 2718 (1995).
56. B. Hammer and M. Scheffler, Phys. Rev. Lett. 74, 3487 (1995).
57. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
58. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
59. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
60. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
61. D. Mermin, Phys. Rev. 137, A1441 (1965).
62. M. Methfessel and Paxton, Phys. Rev. B 40, 3616 (1989).
63. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
64. R. D. King-Smith, M. C. Payne and J. S. Lin, Phys. Rev. B 44, 13t063 (1991).
65. G. Kresse and J. Hafner, Phys. Rev. B 49, 14t251 (1994) and (to be published).
66. J. Furthmüller, G. Kresse and J. Hafner, Phys. Rev. B 50, 15t606 (1994).
67. J. Furthmüller, G. Kresse and J. Hafner, Europhys. Lett. 28, 659 (1994).
68. A. Eichler, J. Hafner, J. Furthmüller, and G. Kresse, Surf. Sci. (to be published).
69. J. Furthmüller, J. Hafner, and G. Kresse (unpublished).
70. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
71. M. Methfessel, D. Hennig and M. Scheffler, Phys. Rev. B 46, 4816 (1992).
72. O. Bisi and C. Calandra, Surf. Sci. 83, 83 (1979).