Ab initio molecular dynamics simulation of the Cu(110)-water interface

Journal of Chemical Physics

Volumn 114, Issue 7, 2001, Pages 3248-3257

  Izvekov, Sergei ^a   Mazzolo, Alain ^a   VanOpdorp, Kirk ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; CHEMISORPTION; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; PHASE INTERFACES; WATER ABSORPTION;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATION; EXCHANGE-CORRELATION POTENTIALS;

MOLECULAR DYNAMICS;

EID: 0035250318     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1342859     Document Type: Article

References (66)

1. J. B. Straus and G. A. Voth, J. Phys. Chem. 97, 7388 (1993).
2. J. B. Straus, A. Calhoun, and G. A. Voth, J. Chem. Phys. 102, 529 (1995).
3. A. Calhoun and G. A. Voth, J. Phys. Chem. 100, 10746 (1996).
4. Y. G. Boroda, A. Calhoun, and G. A. Voth, J. Chem. Phys. 107, 8940 (1997).
5. A. Calhoun and G. A. Voth, J. Electroanal. Chem. 450, 253 (1998).
6. A. Calhoun and G. A. Voth, J. Chem. Phys. 109, 4569 (1998).
7. A. Calhoun and G. A. Voth, J. Phys. Chem. B 102, 8563 (1998).
8. D. A. Rose and I. Benjamin, J. Phys. Chem. 95, 6856 (1991); 98, 2283 (1993).
9. D. A. Rose and I. Benjamin, J. Phys. Chem. 95, 6856 (1991); 98, 2283 (1993).
10. K. Raghavan, K. Foster, K. Motakabbir, and M. Berkowitz, J. Chem. Phys. 94, 2110 (1991).
11. I. C. Yeh and M. L. Berkowitz, Chem. Phys. Lett. 301, 81 (1999).
12. S.-B. Zhou and M. R. Philpott, J. Chem. Phys. 100, 6961 (1994).
13. Y. Zhou, A. Mazzolo, D. L. Price, and J. W. Halley, Int. J. Thermophys. 19, 663 (1998).
14. A. A. Gardner and J. P. Valleau, J. Chem. Phys. 86, 4171 (1987).
15. E. Spohr, J. Phys. Chem. 93, 6171 (1989).
16. K. Heinzinger, Mol. Simul. 16, 19 (1996).
17. W. Schmickler and D. Henderson, J. Chem. Phys. 85, 1650 (1986).
18. J. Goodisman, J. Chem. Phys. 90, 5756 (1989).
19. M. Yamamoto and M. Kinoshita, Chem. Phys. Lett. 274, 513 (1997).
20. D. R. Bérard, M. Kinoshita, N. M. Cann, and G. N. Patey, J. Chem. Phys. 107, 4719 (1997).
21. D. L. Price and J. W. Halley, J. Chem. Phys. 102, 6603 (1995).
22. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
23. C. P. Ursenbach, A. Calhoun, and G. A. Voth, J. Chem. Phys. 106, 2811 (1997).
24. L. M. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
25. D. L. Price, J. Chem. Phys. 112, 2973 (2000).
26. P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987).
27. G. B. Fisher and J. L. Gland, Surf. Sci. 94, 446 (1980).
28. K. Bange, D. E. Grider, T. E. Madey, and J. K. Sass. Surf. Sci. 136, 38 (1984).
29. C. Nöbl, C. Benndorf, and T. E. Madey, Surf. Sci. 157, 29 (1985).
30. C. Benndorf and T. E. Madey, Surf. Sci. 194, 63 (1988).
31. B. W. Callen, K. Griffiths, R. V. Kasza et al. J. Chem. Phys. 97, 3760 (1992).
32. N. Pangher, A. Schmalz, and J. Haase, Chem. Phys. Lett. 221, 189 (1994).
33. J. I. Siepmann and M. Sprik, J. Chem. Phys. 102, 511 (1995).
34. J. I. Siepmann and M. Sprik, Surf. Sci. Lett. 279, L185 (1992).
35. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985).
36. M. F. Toney, J. N. Howard, J. Richer et al., Nature (London) 368, 444 (1994).
37. J. W. Halley, A. Mazzolo, Y. Zhou, and D. Price, J. Electroanal. Chem. 450, 273 (1998).
38. S. Trasatti, Electrochim. Acta 36, 1659 (1991).
39. A. Goldmann, V. Dose, and G. Borstel, Phys. Rev. B 32, 1971 (1985).
40. D. M. Kolb and C. Franke, Appl. Phys. A: Solids Surf. 49, 379 (1989).
41. B. Reihl, K. H. Frank, and R. R. Schlittler, Phys. Rev. B 30, 7328 (1984).
42. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
43. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
45. M. Sprik, J. Hütter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
46. C. J. Barden, J. C. Rienstra-Kiracofe, and H. F. Schaefer, J. Chem. Phys. 113, 690 (2000).
47. A. M. Marquez, N. Lopez, M. Garcia-Hernandez, and F. Illas, Surf. Sci. 442, 463 (1999).
48. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
49. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
50. J. G. Gay, J. R. Smith, F. J. Arlinghaus, and T. W. Capehart, Phys. Rev. B 21, 2201 (1980).
51. J. R. Smith, J. G. Gay, and F. J. Arlinghaus, Phys. Rev. B 23, 1559 (1981).
52. CRC Handbook of Chemistry and Physics, 79th ed., edited by D. R. Lide (CRC Press, Boca Raton, 1998).
53. K. Heinz, Surf, Sci. 299-300, 433 (1994).
54. S. Müller, A. Kinne, M. Kottcke et al., Phys. Rev. Lett. 75, 2859 (1995).
55. M. Heinrichsmeier and A. Fleszar, Surf. Sci. 285, 129 (1993).
56. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
57. W. S. Benedict, N. Gailer, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
58. S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
59. S. Andersson, C. Nyberg, and C. G. Tengstål, Chem. Phys. Lett. 104, 305 (1984).
60. M. W. Ribarsky, W. D. Luedtke, and U. Landman, Phys. Rev. B 32, 1430 (1985).
61. P. J. E. Boussard, P. E. M. Siegbahn, and M. Svensson, Chem. Phys. Lett. 231, 337 (1994).
62. J. Hütter, P. Ballone, M. Bernasconi et al., CPMD Version 3.0f (MPI für Festkörperforschung and IBM Research Laboratory, 1990-1998), Copyright IBM 1990, 1997, Copyright MPI 1997.
63. D. Marx and J. Hütter, in Modern Methods and Algorithms of Quantum Chemistry (John von Neumann Institute for Computing, FZ Jülich, 2000) pp. 301-449.
64. H. Yang and J. L. Whitten, Surf. Sci. 223, 131 (1989).
65. J. E. Müller and J. Harris, Phys. Rev. Lett. 53, 2493 (1984).
66. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).