Theoretical study of hydroxylated and dehydroxylated surfaces of a cristobalite model of silica

Journal of Physical Chemistry B

Volumn 101, Issue 41, 1997, Pages 8197-8203

  Vigne Maeder F ^a   Sautet, P ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; HYDROGEN BONDS; QUANTUM THEORY; SURFACE PROPERTIES; SURFACE STRUCTURE;

CRISTOBALITE; HARTREE-FOCK METHOD;

SILICA;

EID: 0031561248     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp964012b     Document Type: Article

References (38)

1. Pelmenschikov, A. G.; Morosi, G.; Gamba, A. J. Phys. Chem. 1992, 96, 7424.
2. Garrone, E.; Ugliengo, P. Langmuir 1991, 7, 1409.
3. Valencia, E. J. Chem. Soc., Faraday Trans. 1994, 90, 2555.
4. Shay, T. B.; Hsu, L.-Y.; Basset, J.-M.; Shore, S. G. J. Mol. Catal. 1994, 86, 479.
5. Zhuravlev, L. T. Langmuir 1987, 3, 316.
6. Léonardelli, S.; Facchini, L.; Fretigny, C.; Tougne, P.; Legrand, A. P. J. Am. Chem. Soc. 1992, 114, 6412.
7. Tuel, A.; Hommel, H.; Legrand, A. P. Langmuir 1990, 6, 770.
8. Sindorf, D. W.; Maciel, G. E. J. Am. Chem. Soc. 1983, 105, 1487.
9. Marrow, B. A.; McFarlan, A. J. J. Phys. Chem. 1992, 96, 1395.
10. Van Der Voort, P.; Gillis-D'Hamers, I.; Vansant, E. F. J. Chem. Soc., Faraday Trans. 1990, 86, 3751.
11. Van Der Voort, P.; Gillis-D'Hamers, I.; Vrancken, K. C.; Vansant, E. F. J. Chem. Soc., Faraday Trans. 1991, 87, 3899.
12. Gillis-D'Hamers, I.; Cornelissens, I.; Vrancken, K. C.; Van Der Voort, P.; Vansant, E. F. J. Chem. Soc., Faraday Trans. 1992, 88, 723.
13. Bolis, V.; Fubini, B.; Marchese, L.; Martra, G.; Costa, D. J. Chem. Soc., Faraday Trans. 1991, 87, 497.
14. Iler, R. K. The Colloid Chemistry of Silica and Silicates; Cornell University Press: Ithaca, NY, 1955; pp 242-247.
15. Pisani, C.; Dovesi, R.; Roetti, C. Lecture notes in chemistry; Springer Verlag: Heidelberg, 1988, Vol. 48.
16. Dovesi, R.; Saunders, V. R.; Roetti, C. CRYSTAL 92. User documentation; University of Torino: Torino, and SERC Daresbury Laboratory: Daresbury.
17. Durand, P.; Barthelat, J. C. Theor. Chim. Acta 1975, 38, 283.
18. Bouteiller, Y.; Mijoule, C.; Nizam, M.; Barthelat, J. C.; Daudey, J. P.; Pelissier, M.; Silvi, B. Mol. Phys. 1988, 65, 295.
19. Bouteiller, Y. Private communication. Exponents of the four contracted Gaussian functions: 23.711 274, 6.226 854, 2.108 452, 0.706 472. Coefficients for the S basis: 0.016 944, -0.161 506, 0.112 376, 0.669 954. Coefficients for the P basis: 0.026 384, 0.115 073, 0.298 993, 0.470 880.
20. Salasco, L.; Dovesi, R.; Orlando, R.; Causà, M. Mol. Phys. 1991, 72, 267.
21. Silvi, B.; d'Arco, P.; Causà, M. J. Chem. Phys. 1990, 93, 7225.
22. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
23. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
24. Dovesi, R.; Roetti, C.; Freyria-Fava, C.; Aprà, E.; Saunders, V. R.; Harrison, N. M. Philos. Trans. R. Soc. London A 1992, 341, 203.
25. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270; 284; 299.
26. Vigné-Maeder, F.; Sautet, Ph. Unpublished results.
27. O'Keefe, M.; Hyde, B. G. Acta Crystallogr. 1976, B32, 2923.
28. Wright, A. F.; Leadbetter, A. J. Philos. Mag. 1975, 31, 1391.
29. Peacor, D. R. Z. Kristallogr. 1973, 138, 274.
30. Aakeröy, C. B.: Seddon, K. R. Chem. Soc. Rev. 1994, 22, 397.
31. Sauer, J. J. Phys. Chem. 1987, 91, 2315; Chem. Rev. 1989, 89, 199.
32. Sauer, J. J. Phys. Chem. 1987, 91, 2315; Chem. Rev. 1989, 89, 199.
33. Teppen, B. J.; Miller, D. M.; Newton, S. Q.; Schäfer, L. J. Phys. Chem. 1994, 98, 12545.
34. Hess, A. C.; McMillan, P. F.; O'Keefe, M. J. Phys. Chem. 1987, 91, 1395.
35. O'Keeffe, M.; Domengès, B.; Gibbs, G. V. J. Phys. Chem. 1985, 89, 2304.
36. Frisch, M. J.; Pople, J. A.; Del Bene, J. E. J. Phys. Chem. 1985, 89, 3664.
37. Gibbs, G. V. Am. Mineral. 1982, 67, 421.
38. Michalske, T. A.; Bunker, B. C. J. Appl. Phys. 1984, 56, 2686.