Derivation of an interatomic potential for germanium- and silicon-containing zeolites and its application to the study of the structures of octadecasil, ASU-7, and ASU-9 materials

Chemistry of Materials

Volumn 15, Issue 9, 2003, Pages 1788-1796

  Sastre, German ^a   Gale, Julian D ^b  

^a UNIVERSITAT POLITÈCNICA DE VALÈNCIA   (Spain)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; GERMANIUM; SILICON;

INTERATOMIC POTENTIAL;

ZEOLITES;

ASU 7; ASU 9; GERMANIUM; OCTADECASIL; OXIDE; SILICON DERIVATIVE; SILICON DIOXIDE; UNCLASSIFIED DRUG; ZEOLITE;

ACCURACY; ARTICLE; ATOMIC PARTICLE; CHEMICAL STRUCTURE; ENERGY; ENVIRONMENTAL FACTOR; FIELD EXPERIMENT; INTERMETHOD COMPARISON; MATERIALS TESTING; MATHEMATICAL COMPUTING; METHODOLOGY; MOLECULAR STABILITY; PARAMETER; POLARIZATION; PREDICTION; REPRODUCIBILITY; STRUCTURE ANALYSIS;

EID: 0038370168     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm021262y     Document Type: Article

References (48)

1. Davis, M. E.; Lobo, R. F. Chem. Mater. 1992, 4, 756.
2. Petrovic, I.; Navrotsky, A.; Davis, M. E.; Zones, S. I. Chem. Mater. 1993, 5, 1805.
3. Piccione, P. M.; Laberty, C.; Yang, S.; Camblor, M. A.; Navrotsky, A.; Davis, M. E. J. Phys. Chem. B 2000, 104, 10001.
4. Villaescusa, L. A.; Barrett, P. A.; Camblor, M. A. Angew. Chem., Int. Ed. 1999, 38, 1997.
5. Corma, A.; Diaz-Cabañas, M. J.; Fornes, V. Angew. Chem., Int. Ed. 2000, 39, 2346.
6. Corma, A.; Navarro, M. T.; Rey, F.; Rius, J.; Valencia, S. Angew. Chem., Int. Ed.. 2001, 40, 2277.
7. Corma, A.; Navarro, M. T.; Rey, F.; Valencia, S. Chem. Commun. 2001, 1486.
8. Hill, V. G.; Chang, L. L. Y. Am. Mineral. 1968, 53, 1744.
9. Roberts, M. A.; Fitch, A. N. Z. Kristallografiya 1996, 211, 378.
10. Jones, R. H.; Chen, J.; Thomas, J. M.; George, A.; Hursthouse, M. B.; Xu, R.; Li, S.; Lu, Y.; Yang, G. Chem. Mater. 1992, 4, 808.
11. Cheng, J. C.; Xu, R.; Yang, G. J. Chem. Soc. Dalton Trans. 1991, 1537.
12. Cascales, C.; Gutierrez-Puebla, E.; Monge, M. A.; Ruiz-Valero, C. Angew. Chem., Int. Ed. 1998, 37, 129.
13. Li, H.; Yaghi, O. M. J. Am. Chem. Soc. 1998, 120, 10569.
14. (a) Meier, W. M.; Moeck, H. J. J. Solid State Chem. 1979, 27, 349.
15. (b) Brunner, G. O. J. Solid State Chem. 1979, 29, 41.
16. O'Keeffe, M.; Hyde, S. T. Zeolites 1997, 19, 370.
17. Baerlocher, Ch.; Meier, W. M.; Olson, D. H. Atlas of Zeolite Structure Types, 5th revised ed.; Elsevier: Amsterdam, The Netherlands, 2001. Also http://www.iza-structure.org.
18. Jolly, L. H.; Silvi, B.; Darco, P. Eur. J. Miner. 1994, 6, 7.
19. Christie, D. M.; Chelikowsky J. R. Phys. Rev. B 2000, 62, 14703.
20. Blasco, T.; Corma, A.; Díaz Cabañas, M. J.; Rey, F.; Vidal Moya, J. A.; Zicovich Wilson, C. M. J. Phys. Chem. B 2002, 106, 2634.
21. Catlow, C. R. A., Mackrodt, W. C., Eds.; Computer Simulations of Solids; Lecture Notes in Physics, 166,; Springer-Verlag: Berlin, 1982.
22. Catlow, C. R. A., Ed.; Modelling of Structure and Reactivity in Zeolites; Academic Press: London, 1992.
23. Catlow, C. R. A.; Bell, R. G.; Gale, J. D. J. Mater. Chem. 1994, 4, 781.
24. George, A. R.; Catlow, C. R. A. Zeolites 1997, 18, 67.
25. Tsuchiya, T.; Yamanaka, T.; Matsui, M. Phys. Chem. Miner. 1998, 25, 94.
26. Bolzan, A. A.; Fong, C.; Kennedy, B. J.; Howard, C. J. Acta Crystallogr. B 1997, 53, 373.
27. Lager, G. A.; Jorgensen, J. D.; Rotella, F. J. J. Appl. Phys. 1982, 53, 6751.
28. Glinnemann, J.; King, H. E., Jr.; Schulz, H.; Hahn, Th.; La Placa, S. J.; Dacol, F. Z. Kristallogr. 1992, 198, 177.
29. Gale, J. D. Philos. Magaz. B 1996, 73, 3.
30. Gale, J. D. J. Chem. Soc., Faraday Trans. 1997, 93, 629.
31. (a) Sanders, M. J.; Leslie, M.; Catlow, C. R. A. J. Chem. Soc, Chem. Commun. 1984, 1271.
32. (b) Jackson, R. A.; Catlow, C. R. A. Mol. Simul. 1988, 1, 207.
33. Gale, J. D.; Henson, N. J. J. Chem. Soc., Faraday Trans. 1994, 90, 3175.
34. Sastre, G.; Lewis, D. W.; Catlow, C. R. A. J. Phys. Chem. 1996, 100, 6722.
35. Caullet, P.; Guth, J. L.; Hazm, J.; Lamblin, J. M. Eur. J. Solid State Inorg. Chem. 1991, 28, 345.
36. Villaescusa, L. A.; Barrett, P. A.; Camblor, M. A. Chem. Mater. 1998, 10, 3966.
37. Kiselev, A. V.; Lopatkin, A. A.; Shulga, A. A. Zeolites 1985, 5, 261.
38. Oie, T.; Maggiora, T. M.; Christoffersen, R. E.; Duchamp, D. J. Int. J. Quantum Chem., Quantum Biol. Symp. 1981, 8, 1.
39. Harrison, R.; Nichols, J.; Straatsma, T.; Dupuis, M.; Bylaska, E.; Fann, G.; Windus, T.; Apra, E.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; de Jong, B.; Deegan, M.; Dyall, K.; Elwood, D.; Fruchtl, H.; Glendenning, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayash, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nieplocha, J.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wolinski, K.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.0; Pacific Northwest National Laboratory, Richland, WA, 2000.
40. Girard, S.; Gale, J. D.; Mellot-Draznieks, C.; Ferey, G. J. Am. Chem. Soc. 2002, 124, 1040.
41. Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. J. Phys. Condens. Matter 2002, 783.
42. Sierka, M.; Sauer, J. Faraday Discuss. 1997, 106, 41.
43. Taylor, M. B.; Barrera, G. D.; Allan, N. L.; Barron, T. H. K. Phys. Rev. B 1997, 56, 14380.
44. Gale, J. D. J. Phys. Chem. B 1998, 102, 5423.
45. Couves, J. W.; Jones, R. H.; Parker, S. C.; Tschaufeser, P.; Catlow, C. R. A. J. Phys. Condens. Matter 1993, 5, 329.
46. Bennett, J. M.; Kirchner, R. M. Zeolites 1991, 11, 502.
47. Sastre, G.; Fornes, V.; Corma, A. J. Phys. Chem. B 2002, 106, 701.
48. Sastre, G.; Gale, J. D. Microporous Mesoporous Mater. 2001, 43, 27.