Computational design and prediction of interesting not-yet-synthesized structures of inorganic materials by using building unit concepts

Chemistry - A European Journal

Volumn 8, Issue 18, 2002, Pages 4102-4113

  Mellot Draznieks, Caroline ^a   Girard, Stéphanie ^a   Férey, Gérard ^a   Schön, J Christian ^b   Cancarevic, Zeljko ^b   Jansen, Martin ^b  

^a UNIVERSITÉ DE VERSAILLES SAINT QUENTIN EN YVELINES   (France)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Building unit; Computer chemistry; Solid state structures; Structure prediction

Indexed keywords

COMPOSITION; COMPUTER SIMULATION; CRYSTAL STRUCTURE; ZEOLITES;

CHEMICAL SYSTEMS;

MOLECULAR STRUCTURE;

INORGANIC COMPOUND;

CHEMICAL COMPOSITION; COMPUTER SIMULATION; CRYSTAL STRUCTURE; HYDROGEN BOND; MOLECULAR INTERACTION; PREDICTION; PROTEIN ASSEMBLY; PROTEIN FAMILY; SHORT SURVEY; SOLID STATE; STRUCTURE ANALYSIS;

EID: 0037120167     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20020916)8:18<4102::AID-CHEM4102>3.0.CO;2-3     Document Type: Short Survey

References (78)

1. J. Maddox, Nature 1988, 335, 201.
2. M. L. Cohen, Nature 1989, 338, 291.
3. F. C. Hawthorne, Nature 1990, 345, 297.
4. C. R. A. Catlow, G. D. Price Nature 1990, 347, 243.
5. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286.
6. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286.
7. J. C. Schön, M. Jansen, Z. Kristallogr. 2001, 216, 307; J. C. Schön, M. Jansen, Z. Kristallogr 2001, 216, 361.
8. J. C. Schön, M. Jansen, Z. Kristallogr. 2001, 216, 307; J. C. Schön, M. Jansen, Z. Kristallogr 2001, 216, 361.
9. D. E. Akporiaye, Angew. Chem. 1998, 110, 2594; Angew. Chem. Int. Ed. 1998, 37, 2456.
10. D. E. Akporiaye, Angew. Chem. 1998, 110, 2594; Angew. Chem. Int. Ed. 1998, 37, 2456.
11. G. Férey, A. K. Cheetham, Science 1999, 283, 1125.
12. M. O'Keeffe, O. Yaghi, J. Solid. State. Chem. 2000, 152, 1; M. O'Keeffe, J. Solid. State. Chem. 2000, 152, 3; G. Férey, J. Solid State. Chem. 2000, 152, 37; see also: J. Solid. State. Chem, Special Issue, 2000.
13. M. O'Keeffe, O. Yaghi, J. Solid. State. Chem. 2000, 152, 1; M. O'Keeffe, J. Solid. State. Chem. 2000, 152, 3; G. Férey, J. Solid State. Chem. 2000, 152, 37; see also: J. Solid. State. Chem, Special Issue, 2000.
14. M. O'Keeffe, O. Yaghi, J. Solid. State. Chem. 2000, 152, 1; M. O'Keeffe, J. Solid. State. Chem. 2000, 152, 3; G. Férey, J. Solid State. Chem. 2000, 152, 37; see also: J. Solid. State. Chem, Special Issue, 2000.
15. M. O'Keeffe, O. Yaghi, J. Solid. State. Chem. 2000, 152, 1; M. O'Keeffe, J. Solid. State. Chem. 2000, 152, 3; G. Férey, J. Solid State. Chem. 2000, 152, 37; see also: J. Solid. State. Chem, Special Issue, 2000.
16. (a) C. N. R. Rao, S. Natarajan, A. Choudary, S. Neeraj, A. A. Ayi, Acc. Chem. Res. 2001, 34, 80;
17. (b) D. S. Wragg, R. E. Morris, J. Am. Chem. Soc. 2000, 122, 11246.
18. E. J. Corey, Pure Appl. Chem. 1967, 14, 19.
19. P. Verwer, F. J. J. Leusen in Reviews in Computational Chemistry, Vol. 12 (Eds.: K. B. Lipkowitz and D. B. Boyd) Wiley, New York, 1998, pp. 327-365, and references therein.
20. R. J. Gdanitz in Theoretical Aspects and Computer Modeling, (Ed.: A. Gavezzotti) Wiley, New York, 1997, pp. 185-201.
21. W. T. M. Mooij, B. P. van Eijck, J. Kroon, J. Am. Chem. Soc. 2000, 122, 3500.
22. J. P. M. Lommerse, W. D. S. Motherwell, H. L. Ammon, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, W. T. M. Mooij, S. L. Price, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer, D. E. Williams, Acta Crystallogr. Sect. B 2000, 56, 697.
23. J. C. Schön, M. Jansen, Acta Crystallogr. Sect A 1999, 55, Supplement.
24. C. Mellot-Draznieks, J. M. Newsam, A. M. Gorman, C. M. Freeman, G. Férey, Angew. Chem. 2000, 112, 2358; Angew. Chem. Int. Ed. 2000, 39, 2270.
25. C. Mellot-Draznieks, J. M. Newsam, A. M. Gorman, C. M. Freeman, G. Férey, Angew. Chem. 2000, 112, 2358; Angew. Chem. Int. Ed. 2000, 39, 2270.
26. New Methods for Modelling Processes Within Solids and at Their Surfaces (Ed.: C. R. A. Catlow), Oxford University Press, London, 1993.
27. Computer Modelling in Inorganic Crystallography (Ed.: C. R. A. Catlow) Academic Press, San Diego, 1997.
28. S. Kirkpatrick, C. D. Gelatt, M. P. Vecchi, Science 1983, 220, 671.
29. Adaptation in Natural and Artificial Systems (Ed.: J. H. Holland), University of Michigan Press, Ann Arbor, 1975.
30. P. Sibani, J. C. Schön, P. Salamon, J.-O. Andersson, Europhys. Lett. 1993, 22, 479.
31. J. C. Schön, H. Putz, M. Jansen, J. Phys.: Condens. Matter 1996, 8, 143.
32. This ability to move over large distances on the landscape exploring very different classes of structures constitutes an important advantage over the use of for example molecular dynamics for optimization purposes.
33. M. W. Deem, J. Newsam, Nature 1989, 342, 260.
34. M. W. Deem, J. Newsam, J. Am. Chem. Soc 1992, 114, 7189.
35. M. Falcioni, M. W. Deem, J. Chem. Phys. 1999, 110, 1754.
36. H. Putz, J. C. Schön, M. Jansen, J. Appl. Crystallogr. 1999, 32, 864.
37. A. A. Coelho, J. Appl. Crystallogr. 2000, 33, 899.
38. T. S. Bush, J. D. Gale, C. R. A. Catlow, P. D. Battle, J. Mater. Chem. 1994, 4, 831.
39. J. Pannetier, J. Bassas-Alsina, J. Rodriguez-Carvajal, V. Caignaert, Nature 1990, 346, 343.
40. J. C. Schön, M. Jansen, Ber. Bunsen-Ges. 1994, 98, 1541.
41. H. Putz, J. C. Schön, M. Jansen, Ber. Bunsen-Ges. 1995, 99, 1148; H. Putz, Dipl. thesis, University of Bonn, 1994.
42. H. Putz, J. C. Schön, M. Jansen, Ber. Bunsen-Ges. 1995, 99, 1148; H. Putz, Dipl. thesis, University of Bonn, 1994.
43. C. M. Freeman, J. M. Newsam, S. M. Levine, C. R. A. Catlow, J. Mater. Chem. 1993, 3, 531.
44. M. B. Boisen Jr., G. V. Gibbs, M. S. T. Bukowinski, Phys. Chem. Miner. 1994, 21, 269.
45. D. M. Teter, G. V. Gibbs, M. B. Boisen Jr., D. C. Allan, M. P. Teter, Phys. Rev. B. 1995, 52, 11.
46. M. B. Boisen Jr., G. V. Gibbs, M. O'Keeffe, K. L. Bartelmehs, Microporous Mesoporous Mater. 1999, 29, 219.
47. J. C. Schön, M. Jansen, Comput. Mater. Sci. 1995, 4, 43.
48. M. A. C. Wevers, J. C. Schön, M. Jansen, J. Solid State Chem. 1998, 136, 223.
49. H. Putz, J. C. Schön, M. Jansen, Comput. Mater. Sci. 1998, 11, 309.
50. J. C. Schön, M. A. C. Wevers, M. Jansen, J. Mater. Chem. 2001, 11, 69.
51. M. Jansen, J. C. Schön, Z. Anorg. Allg. Chem. 1998, 624, 533.
52. T. S. Bush, C. R. A. Catlow, P. D. Battle, J. Mater. Chem. 1995, 5, 1269.
53. S. M. Woodley, P. D. Battle, J. D. Gale, C. R. A. Catlow, Phys. Chem. Chem. Phys. 1999, 1, 2535.
54. J. V. Smith, Chem. Rev. 1988, 88, 149 and references therein.
55. M. O'Keeffe, B. G. Hyde, Philos. Trans. R. Soc. London Ser. A 1980, 295, 38.
56. M. O'Keeffe, N. E. Brese, Acta Crystallogr. Sect. A 1992, 48, 663.
57. J. Klinowski, Curr. Opin. Solid State Mater Sci. 1998, 3, 79 and references therein.
58. J. Klinowski, Nature 1999, 400, 644.
59. M. M. J. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristallogr. 1997, 212, 768.
60. It has turned out that in many situtations the most efficient way of optimizing the chemical composition actually consists of repeating the global optimization for many different compositions, but keeping the stoichiometry fixed for each individual run.
61. As a consequence, the number of "atoms" one would get by summing all the corners of the individual polyhedra does not agree with the total number of atoms in the "atom-based" configurations-only after the full structural graph has been generated, is one permitted to identify the remaining corners of the polyhedra with real atoms.
62. S. Girard, P. Pullumbi, C. Mellot-Draznieks, G. Férey, Stud. Surf. Sci. Catal. 2001, 135, 254.
63. 45] "At the current state of mathematical knowledge, the only successful systematic way to classify known 3-D structures and invent new ones is to look for common sub-units, to find whether such sub-units can be linked together in new ways, and to investigate if the sub-unit can be modified. Still pending is an attempt to build all possible topologies by a systematic search in 3-D space.
64. Usually, the full compound includes additional counter-ions that are needed to fill the cavities in the polyhedra network generated by the AASBU. Thus we speak of the geometry of the "backbone" of the full structure.
65. J. C. Schön, M. Jansen in Inorganic Chemistry Highlights (Eds.: G. Meyer, D. Naumann, L. Wesemann), Wiley-VCH, Weinheim 2002.
66. V. R. Saunders, R. Dovesi, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, C. M. Zicovich-Wilson, CRYSTAL98, Torino (Italy), 1998.
67. A. S. Averyaqnov, Y. G. Khait, Y. V. Puzanov, J. Mol. Struct. (THEOCHEM) 1996, 367, 87 and references therein.
68. So far, for none of these structures a known analogue in a different chemical system has been identified.
69. Due to the fact that the experimental structures have site occupation factors different from one, they need to be treated as "defect" structures from the modelling point of view. Thus, they do not appear when using standard landscape exploration methods for which statistical occupation is not permitted.
70. 4 tetrahedra). However, since this structure requires more atoms than we employed in the simulation cell during global optimizations, we did not include it in the analysis presented here.
71. R. Nesper, Prog. Solid State Chem. 1990, 20, 1.
72. G. Férey, C. R. Acad. Sci. Ser. 11c 1998, 1, 1 and references therein.
73. Atlas of Zeolite Structure Types (Eds.: W. M. Meier, D. H. Olson, C. Baerlocher) Elsevier, London, 1996 (update on http://www.izasc.ethz.ch/IZA-SC).
74. J. D. Gale, J. Chem. Soc. Farad. Trans. 1997, 93, 629.
75. J. A. Tossell, J. Phys. Chem. 1996, 100, 14828.
76. A. R. George, C. R. A. Catlow, Zeolites 1997, 18, 67.
77. F. Taulelle, J.-M. Poblet, G. Férey, M. Bénard, J. Am. Chem. Soc. 2001, 123, 111.
78. M. Estermann, L. B. Mc Cusker, C. Baerlocher, A. Merrouche, H. Kessler, Nature 1991, 352, 320.