Electron spin localisation and correlation effects for point defects in semi-ionic solids

Computational Materials Science

Volumn 17, Issue 2-4, 2000, Pages 312-318

  Catlow, C R A ^a   Cora F ^a   Sokol, A A ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

E centre; Hartree Fock and DFT periodic calculations; Lewis acidity; Localisation; Oxygen vacancy; Zeolite and ALPO catalysts

Indexed keywords

EID: 0000248169     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(00)00044-6     Document Type: Article

References (24)

1. R.M. Barrer, Hydrothermal Chemistry of Zeolites, Academic Press, New York, 1982.
2. A.A. Sokol, C.R.A. Catlow, J.M. Garces, A. Kuperman, In: M.M.J. Treacy et al. (Eds.), Proceedings of the 12th International Zeolite Conference, vol. 1, Baltimore, MRS, 1998, p. 407.
3. A.A. Sokol, C.R.A. Catlow, J.M. Garces, A. Kuperman, J. Phys. Chem. B 102 (1998) 1064.
4. C.R.A. Catlow, P.E. Sinclair, A.A. Sokol, Radiat. Eff. Def. Solids 151 (1999) 235.
5. F. Corà, C.R.A. Catlow, A.D. Ercole, J. Mol. Catal., submitted.
6. P. Fulde, Electron Correlations in Molecules and Solids, third ed., Springer, Berlin, 1996.
7. M. Boero, A. Pasquarello, Sarnthein, R. Car, Phys. Rev. Lett. 78 (1997) 887.
8. B. Delley, J. Chem. Phys. 92 (1990) 508.
9. 3 Version 3.8, Quantum Mechanics, Chemistry, Molecular Simulations, San Diego, 1997.
10. J.P. Perdew, Y. Wang, Phys. Rev. B. 45 (1992) 13244.
11. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B. 46 (1992) 6671.
12. C. Pisani, R. Dovesi, C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, vol. 48, Springer, Heidelberg, 1988.
13. R. Dovesi, V.R. Saunders, C. Roetti, M. Causa, N.M. Harrison, R. Orlando, E. Aprà, CRYSTAL95 User's Manual, University of Torino, Torino, 1996.
14. D.N. Stamires, J. Turkevich, J. Am. Chem. Soc. 86 (1964) 749-757.
15. J.B. Uytterhoeven, L.G. Christner, W.K. Hall, J. Phys. Chem. 69 (1965) 2117.
16. A.A. Slinkin, A.V. Kucherov, Russian Chem. Rev. 54 (1985) 61.
17. V.B. Kazansky, Catal. Today 3 (1988) 367.
18. M.A. Camblor, A. Corma, J.C.S. Pérez-Pariente, Chem. Commun. (1993) 557.
19. T. Chen, A. Men, P. Sun, J. Zhou, Z. Yuan, Z. Guo, J. Wang, D. Ding, H. Li, Catal. Today 30 (1996) 189.
20. A. Requardt, G. Lehmann, Phys. Stat. Sol. B 127 (1985) K117.
21. S.L. Suib, A.M. Winiecki, A. Kostapapas, Langmuir 3 (1987) 483.
22. P.A. Barrett, G. Sankar, C.R.A. Catlow, J.M. Thomas, J. Phys. Chem. 100 (1996) 8977.
23. P.A. Barrett, G. Sankar, R.H. Jones, C.R.A. Catlow, J.M. Thomas, J. Phys. Chem. B 101 (1997) 9555.
24. S.B. Hong, S.J. Kim, Y.S. Uh, J. Am. Chem. Soc. 118 (1996) 8102.