Simulating the structures of crystals and their surfaces

Topics in Catalysis

Volumn 3, Issue 1-2, 1996, Pages 135-167

  Catlow, C R A ^a   Gay, D H ^a   Rohl, A L ^a   Sayle, D C ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

Computer simulation; Microporous materials; Oxides; Silicates; Surface structures

Indexed keywords

EID: 0344269741     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02431183     Document Type: Article

References (65)

1. C.R.A. Callow and W.C. Mackrodt, eds., Lecture Notes in Physics, Vol. 166 (Springer, Berlin, 1982).
2. J.H. Harding, Rep. Prog. Phys. 53 (1990) 1403.
3. C.R.A. Callow, R.G. Bell and J.D. Gale, J. Maler. Chem. 4 (1994) 781.
4. WMIN code (wrillen by W.R. Busing), Oak Ridge Nalional Laboratory, Tennessee, USA.
5. C.R.A. Callow, A.N. Cormack and F. Theobald, Ada Crysl. B 40 (1984) 195.
6. THBREL code (wrillen by M. Leslie), Daresbury Laboralory, Warringlon, WA4 4AD, UK.
7. GULP code (wrillen by J.D. Gale), Royal Inslilulion of Great Brilain, 21 Albermarie Slreel, London W1X4BS, UK.
8. DISCOVER code, Molecular Simulalions Inc., 9685 Scranlon Road, Suile A, San Diego, California 92121-2277, USA.
9. CERIUS 2, Molecular Simulations Inc., 245/250 The Quorum, Barnwell Road, Cambridge, CB58RE.UK.
10. R.A. Jackson and C.R.A. Callow, Molecular Simulalion 1 (1988) 207.
11. M.J. Sanders, M. Leslie and C.R.A. Callow, J. Chem. Soc. Chem. Commun (1984) 1271.
12. C.R.A. Callow, R. James, W.C. Mackrodland R.F. Slewarl, Phys. Rev. B 25 (1982) 1006.
13. S.M. Tomlinson, R.A. Jackson and C.R.A. Callow, J. Chem. Soc. Chem. Commun. (1990) 813.
14. R.G. Bell, R. A. Jackson and C.R. A. Callow, J. Chem. Soc. Chem. Commun. (1990) 782.
15. T.S. Bush, P.D. Battle and C.R.A. Callow, J. Am. Chem. Soc. 117 (1995) 6292.
16. M.D. Shannon, J.C. Casci, P.A. Cox and SJ. Andrews, Nature 353 (1991) 417.
17. P.A. Wrighl, R.H. Jones, S. Nalarajan, R.G. Bell, M.B. Hurslhouse and J.M. Thomas, J. Chem. Soc. Chem. Commun. (1993) 633.
18. CM. Freeman, C.R.A. Callow, J.M. Thomas and S. Brode, Chem. Phys. Lell. 186 (1991) 137.
19. A.A. Shubin, C.R.A. Callow, J.M. Thomas and K.I. Zamaraev, Proc. Roy. Soc. A 446 (1994) 411.
20. D.W. Lewis, C.M. Freeman and C.R.A. Callow, J. Phys. Chem. 99 (1995) 11194.
21. Z.A. Kaszkur, R.H. Jones, D. Waller, C.R.A. Callow and J.M. Thomas, J. Phys. Chem. 97 (1993)426.
22. L. Piela, J. Koslrowick and M.A. Sheraga, J. Phys. Chem. 93 (1989) 3339.
23. D. Cvijovic and J. Klinowski, Science 267 (1995) 664.
24. M.W. Deem and J.M. Newsam, Nature 342 (1989) 260.
25. M.W. Deem and J.M. Newsam, J. Am. Chem.Soc. 114(1992)7189.
26. T.M. Nenoff, W.T.A. Harrison, G.D. Stucky, J.M. Nicol and J.M. Newsam, Zeoliles 13 (1993) 506.
27. J. Pannelier, J. Bassas-Alsina, J. Rodriguez-Carvajal and V. Caignaerl, Nature 346 (1990) 242.
28. C.M. Freeman, J.M. Newsam, S.M. Levine and C.R. A. Callow, J. Maler. Chem. 3 (1993) 531.
29. B. Toby and J.M. Newsam, to be published.
30. L. Davis, Handbook of Genetic Algorithms (VanNostrand Reinhold, New York, 1991).
31. T.S. Bush, P.D. Batlleand C.R.A. Callow, J. Mater. Chem. 5 (1995) 1269.
32. P.W. Tasker, AERE Harwell Report R 9130 (1970).
33. D.H. Gay and A.L. Rohl, J. Chem. Soc. Farday Trans. 5 (1995) 925.
34. M.W. Deem, J.M. Newsam and S.K. Sinha, J. Phys. Chem. 94 (1990) 8356.
35. D.E. Parry, Surf. Sei. 49 (1975)433.
36. D.E. Parry, Surf. Sei. 54 (1976) 195.
37. J.D.H. Donnay and D. Harker, Am. Mineral. 22 (1937) 446.
38. C.R.A. Callow, J. Phys. Chem. Solids 38 (1977) 1131.
39. A. Jenlys, D.H. Gay and A.L. Rohl, Catal. Lett. 30 (1995) 77.
40. S.D. Loades, S.W. Carr, D.H. Gay and A.L. Rohl, J. Chem. Soc. Chem. Commun. (1994) 1369.
41. M.E. Davis andR.F. Lobo, Chem. Maler. 4 (1992) 756.
42. B.R. Heywood and S. Mann, Langmuir 8 (1992) 1492.
43. S. Weiner, CRC Cril. Rev. Biochem. 20 (1986) 365.
44. W.J. Benlon, I.R. Collins, S.D. Cooper, I.M. Grimsey, G.M. Parkinson and S.A. Rodger, J. Chem. Soc. Faraday Discussions 95 (1993) 281.
45. S.N. Black, L.A. Bromley, D. Collier, R.J. Davey, B. Dobbs and J.E. Rout, J. Chem. Soc. Faraday Trans. 87 (1991) 3409.
46. R.J. Davey, S.N. Black, L.A. Bromley, D. Cottier and J.E. Rout, Nature 353 (1991) 549.
47. A.L. Rohl, D.H. Gay, R.J. Davey and C.R.A. Callow, J. Am. Chem. Soc. 118 (1996) 642.
48. N.L. Allan, A.L. Rohl, D.H. Gay, C.R.A. Callow, R.J. Davey and W.C. Mackrodt, J. Chem. Soc. Faraday Discussions 95 (1993) 273.
49. MOP AC Version 5.0, QCPENo. 455, Deparlment of Chemistry, Indiana University (1989).
50. Insightll Version 2.3.6, Biosym Technologies Inc., San Diego (1995).
51. A.K. Rappé, C.J. Casewit, K.S. Colwell, W.A. Goddard III and W.M. Skiff, J. Am. Chem. Soc. 114(1992)10024.
52. G. Cenli, S. Peralhoner and F. Trifirö, Res. Chem. Inlermed. 15 (1991) 49.
53. A. Vejux and P. Courline, J. Sol. Slate Chem. 23 (1978) 93.
54. A. Vejux and P. Courline, J. Sol. State Chem. 63 (1986) 179.
55. G. Centi, F.Trifirö, J.R. Ebner and V.M. Franchetti, Chem. Rev. 88 (1988) 55.
56. G. Centi, E. Giamello, D. Pinelli and F. Trifirô, J. Catal. 130 (1991) 220.
57. A. Bystrom, K.-A. Wilhelmi and O. Brotzen, Acta Chem. Scand. 4 (1950) 1119.
58. R. Enjalbert and J. Galy, Acta Cryst. C 42 (1986) 1467.
59. A. Dietrich, C.R. A. Catlow and B. Maigret, Molecular Simulation 11 (1993) 251.
60. D.C. Sayle, C.R. A. Catlow, M.-A. Perrin and P. Nortier, to be published.
61. T. Oshio, Y. Sakai, T. Moriya and S. Ehara, Scanning Microscopy 7 (1993) 33.
62. T.X.T. Sayle, C.R.A. Catlow, D.C. Sayle, S.C. Parker and J.H. Harding, Philos. Mag. A 68 (1993)565.
63. A. Satsuma, A. Furuta, T. Hattori and Y. Murakami, J. Phys. Chem. 95 (1991) 3248.
64. D.H.Oison,G.T.Kokotailo,S.W.LawtonandW.M.Meier,J.Phys.Chem.85(1981)2238.
65. E.L. Wu, S.L. Lawton, D.H. Oison, A.C. Rohrman and G.T. Kokotailo, J. Phys. Chem. 83 (1990)2777.