Structure prediction of ternary oxide sub-nanoparticles

Materials and Manufacturing Processes

Volumn 24, Issue 3, 2009, Pages 255-264

  Woodley, S M ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Genetic algorithms; Global optimization; Interatomic potentials; Nanoparticles; Semi classical simulations

Indexed keywords

EVOLUTIONARY ALGORITHMS; GLOBAL OPTIMIZATION; NANOPARTICLES; POSITIVE IONS; SEGREGATION (METALLOGRAPHY);

BORN MODELS; BULK PHASE; CORE SHELLS; CURRENT STRUCTURES; GLOBAL MINIMUM STRUCTURES; INTERATOMIC POTENTIALS; ISOSTRUCTURAL; MG2SIO4; MGAL2O4; OUTER LAYERS; SEMI-CLASSICAL SIMULATIONS; STRUCTURE PREDICTIONS; TARGET STRUCTURES; TERNARY OXIDES;

ATOMS;

EID: 61449222033     PISSN: 10426914     EISSN: 15322475     Source Type: Journal    
DOI: 10.1080/10426910802675848     Document Type: Article

References (51)

1. Proceedings of the E-MRS 2007 Fall Meeting; Symposium G: Genetic Algorithms. Comp. Mater. Sci. (in press).
2. Day, G.M.; Motherwell, W.D.S.; Ammon, H.L.; Boerrigter, S.X.M.; Delia Valle, R.G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J.D.; Schweizer, B.; van Eijck, B.P.; Erk, P.; Facelli, J.C.; Bazterra, V.E.; Ferraro, M.B.; Hofmann, D.W.M.; Leusen, F.J.J.; Liang, C.; Pantelides, C.C.; Karamertzanis, P.G.; Price, S.L.; Lewis, T.C.; Nowell, H.; Torrisi, A.; Scheraga, H.A.; Arnautova, Y.A.; Schmidt, M.U.; Verwer, P. Acta Cryst. 2005, B 61, 511.
3. Pan, Z.G.; Cheung, E.Y.; Harris, K.D.M.; Constable, E.C.; Housecraft, C.E. Powder Diff. 2005, 20, 345.
4. Hanson, A.J.; Cheung, E.Y.; Harris, K.D.M. J. Phys. Chem. 2007, B 111, 6349.
5. Woodley, S.M. Struct. Bonding 2004, 110, 95.
6. Schön, J.C.; Jansen, M.; Kristallogr, Z. 2001, 216, 307.
7. Corma, A.; Moliner, M.; Serra, J.M.; Serna, P.; Diaz-Cabanas, M.J.; Baumes, L.A. Chem. Mater. 2006, 18, 3287.
8. Dolbecq, A.; Mellot-Draznieks, C.; Mialane, P.; Marrot, R.; Ferey, G.; Secheresse, F. Eur. J. Inorg. Chem. 2005, 15, 3009.
9. Ferey, G.; Mellot-Draznieks, C.; Serre, C.; Millange, F. Acc. Chem. Res. 2005, 38, 217.
10. Harris, K.D.M.; Tremayne, M.; Lightfoot, P.; Bruce, P.G. J. Am. Chem. Soc. 1994, 116, 3543.
11. Harris, K.D.M.; Habershon, S.; Cheung, E.Y.; Johnston, R.L.; Kristallogr, Z. 2004, 219, 838.
12. Habershon, S.; Zhou, Z.; Turner, G.W.; Kariuki, B.M.; Cheung, E.Y.; Hanson, A.J.; Tedesco, E.; Johnston, R.L.; Harris, K.D.M. EAGER; Cardiff University and University of Birmingham.
13. Paszkowicz, W. Mater. Sci. Forum 1996, 228, 19.
14. Jansen, M.; Angew. Chem. Int. Ed. 2002, 41, 3746.
15. Cancarevic, Z.P.; Schön, J.C.; Jansen, M. Chem. Asian J. 2008, 3, 561
16. Liebold-Ribeiro, Y.; Fischer, D.; Jansen, M. Angew. Chem. Int. Ed. 2008, 47, 4428.
17. Woodley, S.M.; Catlow, R. Nat. Mat. 2008, 7, 937.
18. Wales, D.J.; Doyle, J.P.K. J. Phys. Chem. A 1997, 101, 5111.
19. Millar, M.A.; Wales, D.J. J. Phys. Chem. B 2005, 109, 23109.
20. Johnston, R.L. Dalton Trans. 2003, 4193.
21. Hartke, B. Struct. Bonding 2004, 110, 35.
22. Flikkema, E.; Bromley, S.T. J. Phys. Chem. B 2004, 108, 9638.
23. Woodley, S.M.; Sokol, A.A.; Catlow, C.R.A. Zeit. Anorg. Allge. Chem. 2004, 630, 2343.
24. Hamad, S.; Catlow, C.R.A.; Woodley, S.M.; Lago, S.; Mejias, J.A. J. Phys. Chem. B 2005, 109, 15741.
25. Woodley, S.M. Phys. Chem. Chem. Phys. 2007, 9, 1070.
26. Bumin, A.; Belbruno, J.J. Chem. Phys. Lett. 2002, 362, 341.
27. Sastry, K.; Goldberg, D.E.; Johnson, D.D. Material and Manufacturing Processes 2007, 22, 570.
28. Al-Sunaidi, A.A.; Sokol, A.A.; Catlow, C.R.A.; Woodley, S.M. J. Phys. Chem. C 2008, 112, 18860.
29. Hamad, S.; Catlow, C.R.A.; Spano, E.; Matxain, J.M.; Ugalde, J.M. J. Phys. Chem. B 2005, 109, 2703.
30. Chakraborti, N.; Das, S.; Jayakanth, R.; Pekoz, R.; Erkoç, Ş. Material and Manufacturing Processes 2007, 22, 562.
31. Gale, J.D. J. Chem. Soc. Faraday Trans. 1997, 93, 629.
32. Coley, D.A. An Introduction to Genetic Algorithms for Scientists and Engineers; World Scientific: Singapore, 1999.
33. Dick, B.G. Jr.; Overhauser, A.W. Phys. Rev. 1958, 112, 90.
34. Johnston, R.L. Private communication.
35. Datta, S.; Pettersson, F.; Ganguly, S.; Saxen, H.; Chakraborti, N. Isij Inter. 2007, 47, 1195.
36. For example, Rappé, A.K.; Casewit, C.J. Molecular Mechanics Across Chemistry; University Science Books: Sausalito, California, 1997.
37. Sanders, M.J.; Leslie, M.; Catlow, C.R.A. J. Chem. Soc, Chem. Commun. 1984, 1271.
38. Gale, J.D.; Henson, N.J. J. Chem. Soc. Faraday Trans. 1994, 90, 3175.
39. Database of interatomic potential parameters. http://www.dfrl. chem.ucl.ac.uk/Potentials (last accessed February 2, 2009).
40. Roberts, C.; Johnston, R.L. Phys. Chem. Chem. Phys. 2001, 3, 5024.
41. Sierka, M.; Todorova, T.K.; Sauer, J.; Kaya, S.; Stacchiola, D.; Weissenrieder, J.; Shaikhutdinov, S.; Freund, H.J. J. Chem. Phys. 2007, 126, 234710.
42. Flikkema, E.; Bromley, S.T. Chem. Phys. Lett. 2003 378, 622.
43. Woodley, S.M.; Battle, P.D.; Gale, J.D.; Catlow, C.R.A. Phys. Chem. Chem. Phys. 999 1, 2535.
44. Woodley, S.M.; Catlow, C.R.A. Structure prediction of titania phases: Implementation of Darwinian versus Lamarckian concepts in an evolutionary algorithm. Comp. Mater. Sci. 2008 in press.
45. Woodley, S.M.; Battle, P.D.; Gale, J.D.; Catlow, C.R.A. Phys. Chem. Chem. Phys. 2004, 6, 1815.
46. Woodley, S.M. Phys. Chem. Chem. Phys. 2004, 6, 1823.
47. See, for example, Press, W.H.; Teukolsky, S.A.; Vetterling, W.T.; Flannery, B.P. Numerical Recipes, 2nd Ed.; Cambridge University Press: Cambridge, 1992.
48. Deaven, D.M.; Ho, K.M. Phys. Rev. Lett. 995 75, 288.
49. Woodley, S.M. In: Novel Structural and Functional Materials and Methods for their Characterization, 2007, Kupriyanova, Kyiv, pp. 175-192.
50. Wyckoff, R.W.G. Crystal Structures; 2nd Ed.; John Wiley and Sons: New York, 1967; 2-4.
51. Ferrando, R.; Jellinek, J.; Johnston, R.L. Chem. Rev. 008 108, 845.