The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock-self consistent field methods

Journal of Molecular Catalysis A: Chemical

Volumn 129, Issue 2-3, 1998, Pages 287-295

  Krishnamurty, S ^a   Pal, S ^a   Vetrivel, R ^a   Chandra, A K ^b   Goursot, A ^b   Fajula, F ^b  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b INSTITUT CHARLES GERHARDT   (France)

Author keywords

Density functional theory; Faujasite; Geometry versus electronic properties; HF SCF; Quantum chemical calculations

Indexed keywords

EID: 0032489646     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(97)00191-X     Document Type: Article

References (31)

1. W.M. Meier, D.H. Olson, Atlas of Zeolite Structure types, Butterworth-Heinmann, London, 1996.
2. N.Y. Chen, T.F. Degnan, Chem. Eng. Prog. February (1988) 32.
3. J.B. Nicholas, R.E. Winans, R.J. Harrison, L.E. Iton, L.A. Curtiss, A.J. Hopfinger, J. Phys. Chem. 96 (1992) 7958.
4. J.B. Nicholas, R.E. Winans, R.J. Harrison, L.E. Iton, L.A. Curtiss, A.J. Hopfinger, J. Phys. Chem. 96 (1992) 10247.
5. M.S. Stave, J.B. Nicholas, J. Phys. Chem. 97 (1993) 9630.
6. H.V. Brand, L.A. Curtiss, L.E. Iton, J. Phys. Chem. 96 (1992) 7725.
7. J.G. Fripiat, F.B. André, J.M. André, E.G. Derourane, Zeolites 3 (1983) 306.
8. E.G. Derourane, J.G. Fripiat, Zeolites 5 (1985) 165.
9. S. Beran, L. Kubelkova, J. Mol. Catal. 39 (1987) 13.
10. R. Vetrivel, C.R.A. Catlow, E.A. Colbourn, Stud. Surf. Sci. Catal. 37 (1988) 309.
11. M.S. Stave, J.B. Nicholas, J. Phys. Chem. 99 (1995) 15046.
12. H.V. Brand, L.A. Curtiss, L.E. Iton, J. Phys. Chem. 97 (1993) 12773.
13. J. Sauer, Chem. Rev. 89 (1989) 199.
14. R. Shah, J.D. Gale, M.C. Payne, J. Phys. Chem. 100 (1996) 11688.
15. S.A. Zygmut, L.A. Curtiss, L.E. Iton, M.K. Erhardt, J. Phys. Chem. 100 (1996) 6663.
16. E.H. Teunissen, A.P.J. Jansen, R.A. van Santen, J. Phys. Chem. 99 (1995) 1873.
17. P. Hohenberg, W. Kohn, Phys. Rev. B. 136 (1964) 864.
18. A. St-Amant, D.R. Salahub, Chem. Phys. Lett. 169 (1990) 387.
19. S.J. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
20. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
21. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
22. I. Papai, A. Goursot, F. Fajula, J. Weber, J. Phys. Chem. 98 (1994) 4654.
23. M. Dupuis, J.D. Watts, H.O. Villar, G.J.B. Hurst, HONDO Version 7.0 QCPE Program No. 544, Indiana University, Bloomington.
24. D.H. Olson, J. Phys. Chem. 74 (1970) 2758.
25. M.S. Stave, J.B. Nicholas, in: H. Sellers, J.T. Golab (Eds.), Theoretical and Computational Approaches to Interface Phenomena, Plenum, New York, 1994, p. 219.
26. S. Krishnamurty, R.K. Roy, R. Vetrivel, S. Pal, unpublised results.
27. E.G. Derouane, J.G. Fripiat, J. Phys. Chem. 91 (1987) 145.
28. E.G. Derouane, J.M. Andre, L. Leherte, P. Galet, D. Vanderveken, D.P. Vercauteren, J.G. Fripiat, in: J.B. Moffat (Ed.), Theoretical Aspects of Heterogeneous Catalysis, Van Nostrand Reinhold, New York, 1990.
29. A.K. Chandra, A. Goursot, J. Phys. Chem. 100 (1996) 11596.
30. R. Vetrivel, C.R.A. Catlow, E.A. Colbourn, M. Leslie, Stud. Surf. Sci. Catal. 46 (1989) 409.
31. R.A. van Santen, G.J. Kramer, Chem. Rev. 95 (1995) 637.