On a modeling of voltage-application to metallic electrodes using density functional theory

Journal of Chemical Physics

Volumn 106, Issue 21, 1997, Pages 8821-8829

  Bureau, Christophe ^a   Lécayon, Gérard ^a  

^a CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTROPOLYMERIZATION; LAGRANGE MULTIPLIERS; MATHEMATICAL MODELS; POLARIZATION; POLYMERIZATION; SURFACES;

CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; LEWIS ACID BASE REACTIONS; LOCAL SPIN DENSITY APPROXIMATION; MOLECULE SURFACE INTERACTION;

ELECTROCHEMICAL ELECTRODES;

EID: 0031166388     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473947     Document Type: Article

References (52)

1. R. V. Subramanian, Adv. Polym. Sci. 33, 34 (1979).
2. G. Lécayon, Y. Bouizem, C. Le Gressus, C. Reynaud, C. Boiziau, and C. Juret, Chem. Phys. Lett. 91, 506 (1982).
3. C. Bureau, G. Deniau, P. Viel, G. Lécayon, and J. Delhalle, J. Adhesion 58, 101 (1996).
4. C. Bureau, M. Defranceschi, J. Delhalle, G. Deniau, J. Tanguy, and G. Lécayon, Surf. Sci. 311, 349 (1994).
5. G. Lécayon, P. Viel, C. Le Gressus, and C. Boiziau, Scanning Microsc. 1, 85 (1987).
6. G. Deniau, G. Lécayon, P. Viel, G. Hennico, and J. Delhalle, Langmuir 8, 267 (1992).
7. J. Tanguy, G. Deniau, C. Augé, G. Zalczer, and G. Lécayon, J. Electroanal. Chem. 377, 115 (1994).
8. V. M. Geskin, R. Lazzaroni, M. Mertens, R. Jérôme, and J. L. Brédas, J. Chem. Phys. 105, 3278 (1996).
9. M. Raynaud, C. Reynaud, Y. Ellinger, G. Hennico, and J. Delhalle, Chem. Phys. 142, 191 (1990).
10. K. J. Vetter and J. W. Schultze, Ber. Bunsenges. Phys. Chem. 76, 920, 927 (1972).
11. J. W. Schultze and K. J. Vetter, J. Electroanal. Chem. 44, 63 (1973).
12. D. M. York, Int. J. Quantum Chem. Quantum Chem. Symp. 29, 385 (1995).
13. C. Bureau, M. Defranceschi, J. Delhalle, G. Lécayon, and D. R. Salahub, J. Mol. Struct. (Theochem) 330, 279 (1995).
14. S. Trasatti, Electroanal. Chem. Interface Electrochem. 52, 313 (1974); S. Trasatti, in Comprehensive Treatise of Electrochemistry, edited by J. O'M Bockris, B. E. Conway, and E. Yeager (Plenum, New York, 1980), Vol. I.
15. S. Trasatti, Electroanal. Chem. Interface Electrochem. 52, 313 (1974); S. Trasatti, in Comprehensive Treatise of Electrochemistry, edited by J. O'M Bockris, B. E. Conway, and E. Yeager (Plenum, New York, 1980), Vol. I.
16. A. J. Bard and L. R. Faulkner, Electrochemical Methods (Wiley, New York, 1980).
17. G. M. Torrie and J. P. Valleau, J. Phys. Chem. 86, 3251 (1982).
18. C. N. Patra and S. K. Ghosh, J. Chem. Phys. 101, 4143 (1994).
19. D. L. Price and J. W. Halley, J. Chem. Phys. 102, 6603 (1995).
20. J. Seitz-Beywl, M. Poxleitner, M. M. Probst, and K. Heinzinger, Int. J. Quantum Chem. 42, 1141 (1992); E. Spohr, Chem. Phys. Lett. 207, 214 (1993).
21. J. Seitz-Beywl, M. Poxleitner, M. M. Probst, and K. Heinzinger, Int. J. Quantum Chem. 42, 1141 (1992); E. Spohr, Chem. Phys. Lett. 207, 214 (1993).
22. S. Trasatti, Surf. Sci. 335, 1 (1995).
23. R. A. Bradley, R. Georgiadis, S. D. Kevan, and G. L. Richmond, J. Chem. Phys. 99, 5535 (1993).
24. J. O'M Bockris and S. U. M. Khan, Surface Electrochemistry: A Molecular Level Approach (Plenum, New York, 1993), p. 90.
25. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
26. A. Tachibana, Int. J. Quantum Chem. Quantum Chem. Symp. 21, 181 (1987); A. Tachibana and R. G. Parr, Int. J. Quantum Chem. 41, 527 (1992).
27. A. Tachibana, Int. J. Quantum Chem. Quantum Chem. Symp. 21, 181 (1987); A. Tachibana and R. G. Parr, Int. J. Quantum Chem. 41, 527 (1992).
28. M. Berkowitz, S. K. Ghosh, and R. G. Parr, J. Am. Chem. Soc. 107, 6811 (1985).
29. G. N. Lewis, Valence and the Structure of Atoms and Molecules (Chemical Catalog, New York, 1923); J. Am. Chem. Soc. 38, 762 (1916).
30. G. N. Lewis, Valence and the Structure of Atoms and Molecules (Chemical Catalog, New York, 1923); J. Am. Chem. Soc. 38, 762 (1916).
31. R. G. Pearson, J. Am. Chem. Soc. 85, 3533 (1963); Inorg. Chem. 27, 734 (1988); J. Org. Chem. 54, 1423 (1989).
32. R. G. Pearson, J. Am. Chem. Soc. 85, 3533 (1963); Inorg. Chem. 27, 734 (1988); J. Org. Chem. 54, 1423 (1989).
33. R. G. Pearson, J. Am. Chem. Soc. 85, 3533 (1963); Inorg. Chem. 27, 734 (1988); J. Org. Chem. 54, 1423 (1989).
34. C. Bureau (in preparation).
35. J. Goodisman, Electrochemistry: Theoretical Foundations (Wiley, New York, 1987), p. 160.
36. J. Goodisman, J. Chem. Phys. 63, 4437 (1975).
37. J. O'M Bockris and S. D. Argade, J. Chem. Phys. 49, 5133 (1968).
38. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
39. D. L. Rath and D. M. Kolb, Surf. Sci. 109, 641 (1981).
40. W. Yang and R. G. Parr, Proc. Natl. Acad. Sci. USA 82, 6723 (1985).
41. A. N. Frumkin, J. Electroanal. Chem. 9, 173 (1965); Svensk. Kem. Tidskr. 77, 300 (1965).
42. A. N. Frumkin, J. Electroanal. Chem. 9, 173 (1965); Svensk. Kem. Tidskr. 77, 300 (1965).
43. C. Bureau, Ph.D. thesis, Université Paris VI, France, 1994.
44. M. Berkowitz and R. G. Parr, J. Chem. Phys. 88, 2554 (1988).
45. M. J. Stott and E. Zaremba, Phys. Rev. A 21, 1 (1980).
46. P. Fuentealba, J. Chem. Phys. 103, 6571 (1995).
47. V. Russier, Phys. Rev. B 45, 8894 (1992).
48. R. Nalewajski, J. Chem. Phys. 77, 399 (1981).
49. V. Russier, D. R. Salahub, and C. Mijoule, Phys. Rev. B 42, 5046 (1990).
50. L. Komorowski, Chem. Phys. 114, 55 (1987); D. M. Wood, Phys. Rev. Lett. 46, 749 (1981); S. Hati and D. Datta, J. Phys. Chem. 98, 10451 (1994).
51. L. Komorowski, Chem. Phys. 114, 55 (1987); D. M. Wood, Phys. Rev. Lett. 46, 749 (1981); S. Hati and D. Datta, J. Phys. Chem. 98, 10451 (1994).
52. L. Komorowski, Chem. Phys. 114, 55 (1987); D. M. Wood, Phys. Rev. Lett. 46, 749 (1981); S. Hati and D. Datta, J. Phys. Chem. 98, 10451 (1994).