Crystal face specificity of electronic and electrochemical properties of a neutral interface: Analysis using density functional theory and the Bethe approximation

Journal of Physical Chemistry B

Volumn 102, Issue 26, 1998, Pages 5099-5106

  Saradha, R ^a   Sangaranarayanan, M V ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY MADRAS   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001474121     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980371q     Document Type: Article

References (84)

1. Schmickler, W. Chem. Rev. 1996, 96, 3177.
2. Rangarajan, S. K. In Specialist Periodical Reports: Electrochemistry; Thrisk, H. R., Ed.; The Chemical Society: London, 1980.
3. Guidelli, R. In Trends in Interfacial Electrochemistry; Silva, A. F., Ed.; Reidel: Dordrecht, 1986.
4. Rajagopal, A. K. Adv. Chem. Phys. 1980, 41, 59.
5. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
6. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
7. Schmickler, W. In Trends in Interfacial Electrochemistry; Silva, A. F., Ed.; Reidel: Dordrecht, 1986; p 453.
8. Schmickler, W.; Henderson, D. Prog. Surf. Sci. 1986, 22, 323; Schmickler, W. In Structure of Electrified Interfaces; Lipkowski, J., Ross, P. N., Ed.; VCH Publishers: New York, 1993; p 201.
9. Schmickler, W.; Henderson, D. Prog. Surf. Sci. 1986, 22, 323; Schmickler, W. In Structure of Electrified Interfaces; Lipkowski, J., Ross, P. N., Ed.; VCH Publishers: New York, 1993; p 201.
10. Kornyshev, A. A. Electrochim. Acta 1989, 34, 1829; Kornyshev, A. A. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 7; Kornyshev, A. A.; Kuznetsov, A. M.; Makov, G.; Vigdorovitch, M. V. J. Chem. Soc., Faraday Trans. 1996, 92, 3997; 4005.
11. Kornyshev, A. A. Electrochim. Acta 1989, 34, 1829; Kornyshev, A. A. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 7; Kornyshev, A. A.; Kuznetsov, A. M.; Makov, G.; Vigdorovitch, M. V. J. Chem. Soc., Faraday Trans. 1996, 92, 3997; 4005.
12. Kornyshev, A. A. Electrochim. Acta 1989, 34, 1829; Kornyshev, A. A. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 7; Kornyshev, A. A.; Kuznetsov, A. M.; Makov, G.; Vigdorovitch, M. V. J. Chem. Soc., Faraday Trans. 1996, 92, 3997; 4005.
13. Badiali, J. P. Electrochim. Acta 1986, 31, 149; Badiali, J. P.; Amokrane, S. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 157; Amokrane, S.; Badiali, J. P. In Modern Aspects of Electrochemistry; Conway, B. E., White, R. E., Bockris, J. O'M., Eds.; Plenum Press: New York, 1992; Vol. 22, p 1.
14. Badiali, J. P. Electrochim. Acta 1986, 31, 149; Badiali, J. P.; Amokrane, S. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 157; Amokrane, S.; Badiali, J. P. In Modern Aspects of Electrochemistry; Conway, B. E., White, R. E., Bockris, J. O'M., Eds.; Plenum Press: New York, 1992; Vol. 22, p 1.
15. Badiali, J. P. Electrochim. Acta 1986, 31, 149; Badiali, J. P.; Amokrane, S. In Condensed Matter Physics Aspects of Electrochemistry; Tosi, M. P., Kornyshev, A. A., Eds.; World Scientific: Singapore, 1991; p 157; Amokrane, S.; Badiali, J. P. In Modern Aspects of Electrochemistry; Conway, B. E., White, R. E., Bockris, J. O'M., Eds.; Plenum Press: New York, 1992; Vol. 22, p 1.
16. Henderson, D. In Trends in Interfacial Electrochemistry; Silva, A. F., Ed.; Reidel: Dordrecht, 1986.
17. Rice, O. K. Phys. Rev. 1928, 30, 1051.
18. Kornyshev, A.; Schmickler, W.; Vorotyntsev, M. Phys. Rev. 1982, B25, 5244.
19. Badiali, J. P.; Rosinberg, M. L.; Goodisman, J. J. Electroanal. Chem. 1981, 130, 31; 1983, 143, 73; 1983, 150, 25.
20. Badiali, J. P.; Rosinberg, M. L.; Goodisman, J. J. Electroanal. Chem. 1981, 130, 31; 1983, 143, 73; 1983, 150, 25.
21. Badiali, J. P.; Rosinberg, M. L.; Goodisman, J. J. Electroanal. Chem. 1981, 130, 31; 1983, 143, 73; 1983, 150, 25.
22. Schmikler, W. Chem. Phys. Lett. 1983, 99, 135.
23. Schmickler, W. J. Electroanal. Chem. 1983, 150, 19.
24. Schmickler, W.; Henderson, D. J. Chem. Phys. 1984, 80, 3381; 1985, 82, 2825; 1986, 85, 1650.
25. Schmickler, W.; Henderson, D. J. Chem. Phys. 1984, 80, 3381; 1985, 82, 2825; 1986, 85, 1650.
26. Schmickler, W.; Henderson, D. J. Chem. Phys. 1984, 80, 3381; 1985, 82, 2825; 1986, 85, 1650.
27. Price, D.; Halley, J. W. J. Electroanal. Chem. 1983, 150, 347; Halley, J. W.; Johnson, B.; Price, D.; Schwalm, M. Phys. Rev. 1985, B31, 7695.
28. Price, D.; Halley, J. W. J. Electroanal. Chem. 1983, 150, 347; Halley, J. W.; Johnson, B.; Price, D.; Schwalm, M. Phys. Rev. 1985, B31, 7695.
29. Halley, J. W.; Price, D. Phys. Rev. 1987, B35, 9095; 1988, B38, 9357.
30. Halley, J. W.; Price, D. Phys. Rev. 1987, B35, 9095; 1988, B38, 9357.
31. Price, D. L.; Halley, J. W. J. Chem. Phys. 1995, 102, 6603.
32. Smith, J. R. Phys. Rev. 1969, 181, 522.
33. Partenskii, M.; Smorodinskii, Ya. Sov. Phys. Solid State (Engl. Transl.) 1974, 16, 423.
34. Schmickler, W.; Henderson, D. Phys. Rev. 1984, B30, 3081.
35. Lang, N. D.; Kohn, W. Phys. Rev. 1970. B1, 4555; 1971, B3, 1215; 1973, B8, 6010.
36. Lang, N. D.; Kohn, W. Phys. Rev. 1970. B1, 4555; 1971, B3, 1215; 1973, B8, 6010.
37. Lang, N. D.; Kohn, W. Phys. Rev. 1970. B1, 4555; 1971, B3, 1215; 1973, B8, 6010.
38. Perdew, J. P.; Monnier, R. Phys. Rev. Lett. 1976, 37, 1286.
39. Monnier, R.; Perdew, J. P. Phys. Rev. 1978, B17, 2595.
40. Badiali, J. P.; Rosinberg, M. L.; Vericat, F.; Blum, L. J. Electroanal. Chem. 1983, 158, 253.
41. Carnie, S. L.; Torrie, G. M. Adv. Chem. Phys. 1984, 56, 141.
42. Berard, D. R.; Kinoshita, M.; Ye, X.; Patey, G. N. J. Chem. Phys. 1994, 101, 6271.
43. Berard, D. R.; Patey, G. N. J. Chem. Phys. 1991, 95, 5281.
44. Wei, D.; Torrie, G. M.; Patey, G. N. J. Chem. Phys. 1993, 99, 3990 and references therein.
45. Kinoshita, M.; Harada, M. Mol. Phys. 1994, 81, 1473.
46. Gies, P.; Gerhardts, R. R. Phys. Rev. 1986, B33, 982.
47. Yamamoto, M.; Kinoshita, M. Chem. Phys. Lett. 1997, 274, 513.
48. Valette, G.; Hamelin, A. J. Electroanal. Chem. 1973, 45, 301.
49. Hamelin, A.; Titanov, T.; Sevastinov, E.; Popov, A. J. Electroanal. Chem. 1983, 145, 225.
50. Valette, G. J. Electroanal. Chem. 1981, 122, 285; 1982, 183, 37.
51. Valette, G. J. Electroanal. Chem. 1981, 122, 285; 1982, 183, 37.
52. Hamelin, A. J. Electroanal. Chem. 1992, 329, 247.
53. Leiva, E.; Schmickler, W. J. Electroanal. Chem. 1986, 205, 323.
54. Leiva, E. Chem. Phys. Lett. 1991, 187, 143.
55. Leiva, E.; Schmickler, W. Surf. Sci. 1993, 291, 226.
56. Nazmutdinov, R. R.; Probst, M.; Heinzinger, K. Chem. Phys. Lett. 1994, 221, 224. Nazmutdinov, R. R.; Shapnik, M. S. Electrochim. Acta 1996, 41, 2253.
57. Nazmutdinov, R. R.; Probst, M.; Heinzinger, K. Chem. Phys. Lett. 1994, 221, 224. Nazmutdinov, R. R.; Shapnik, M. S. Electrochim. Acta 1996, 41, 2253.
58. Frumkin, A. N.; Petrii, O. A.; Damaskin, B. B. In Comprehensive Treatise of Electrochemistry; Bockris, J. O'M., Conway, B. E., Yeager, E., Eds.; Plenum Press: New York, 1980; Vol.1.
59. Trasatti, S. In Trends in Interfacial Electrochemistry; Silva, A. F., Ed.: Reidel: Dordrecht, 1986.
60. Trasatti, S. In Advances in Electrochemsirty and Electrochemical Engineering; Gerischer, H., Tobias, C. W., Eds.; Wiley Interscience: New York, 1977; Vol. 10, p 213.
61. Hamelin, A. In Trends in Interfacial Electrochemistry; Silva, A. F., Ed.; Reidel: Dordrecht, 1986.
62. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
63. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
64. Ashcroft, N. W. Phys. Lett. 1966, 23, 48.
65. Russier, V.; Badiali, J. P. Phys. Rev. 1989, B39, 13193.
66. Perdew, J. P.; Zhang, Z. Y.; Langreth, D. C. Phys. Rev. 1990, B41, 5674; for a recent review of the different exchange correlation functionals, see, e.g., Neumann, R.; Nobes, R. H.; Handy, N. C. Mol. Phys. 1996, 87, 1.
67. Perdew, J. P.; Zhang, Z. Y.; Langreth, D. C. Phys. Rev. 1990, B41, 5674; for a recent review of the different exchange correlation functionals, see, e.g., Neumann, R.; Nobes, R. H.; Handy, N. C. Mol. Phys. 1996, 87, 1.
68. Sahni, V.; Perdew, J. P.; Grunebaum, J. Phys. Rev. 1981, B23, 6512.
69. Monnier, R.; Perdew, J. P.; Langreth, D. C.; Wilkins, J. W. Phys. Rev. 1978, B18, 656.
70. Keijna, A. J. Phys. C: Solid State Phys. 1982, 15, 4717.
71. Koopmans, T. Physica 1933, 1, 104.
72. Saradha, R.; Sangaranarayanan, M. V. J. Chem. Phys. 1996, 105, 4284.
73. Saradha, R.; Sangaranarayanan, M. V. J. Colloid Interface Sci. 1996, 183, 610.
74. Saradha, R.; Sangaranarayanan, M. V. Langmuir 1997, 13, 5470.
75. Kubo, R. Statistical Mechanics; Elsevier Science Publishers, B. V.: New York, 1965; chapter 5.
76. Plischke, M.; Bergensen, B. Equilibrium statistical physics; Prentice Hall: New York, 1989; chapter 3.
77. Amokrane, S.; Badiali, J. P. Electrochim. Acta 1989, 34, 39; J. Electroanal. Chem. 1989, 159, 315.
78. Amokrane, S.; Badiali, J. P. Electrochim. Acta 1989, 34, 39; J. Electroanal. Chem. 1989, 159, 315.
79. Feldman, V. I.; Kornyshev, A. A.; Partenskii, M. B. Solid State Commun. 1985, 53, 157.
80. Valette, G.; Hamelin, A. J. Electroanal. Chem. 1973, 45, 301.
81. Smoluchowski, R. Phys. Rev. 1941, 60, 661.
82. Perdew, J. P.; Tran, H. Q.; Smith, E. D. Phys. Rev. 1990, B42, 11627.
83. Keijna, A. Phys. Rev. 1993, B47, 7361.
84. Animalu, A. O. E.; Heine, V. Philos. Mag. 1965, 12, 1249.