Geometry optimization of bimetallic clusters using an efficient heuristic method

Journal of Chemical Physics

Volumn 135, Issue 16, 2011, Pages

  Lai, Xiangjing ^a   Xu, Ruchu ^a   Huang, Wenqi ^a  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BASIN-HOPPING METHODS; BIMETALLIC CLUSTERS; GEOMETRIC STRUCTURE; GEOMETRY OPTIMIZATION; GLOBAL MINIMA; GROUND-STATE STRUCTURES; ILS METHODS; ITERATED LOCAL SEARCH; KEY ELEMENTS; MANY-BODY; SURFACE OPTIMIZATION;

GEOMETRY; HEURISTIC ALGORITHMS; OPTIMIZATION; PERTURBATION TECHNIQUES;

HEURISTIC METHODS;

EID: 80555129448     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3656766     Document Type: Article

References (43)

1. R. Ferrando, A. Fortunelli, and R. L Johnston, Phys. Chem. Chem. Phys. 10, 640 (2008). 10.1039/b709000e
2. J. P. K. Doye and L. Meyer, Phys. Rev. Lett. 95, 063401 (2005). 10.1103/PhysRevLett.95.063401 (Pubitemid 41506064)
3. J. P. K. Doye and L. Meyer, e-print arxiv cond-mat/0604250.
4. T. Ye, R. C. Xu, and W. Q. Huang, J. Chem. Inf. Model. 51, 572 (2011). 10.1021/ci1004256
5. D. J. Wales and J. P. K. Doye, J. Phys. Chem. A 101, 5111 (1997). 10.1021/jp970984n
6. D. J. Wales and H. A. Scheraga, Science 285, 1368 (1999). 10.1126/science.285.5432.1368 (Pubitemid 29411661)
7. A. Cassioli, M. Locatelli, and F. Schoen, Optim. Methods Software 24, 819 (2009). 10.1080/10556780802614101
8. S. Goedecker, J. Chem. Phys. 120, 9911 (2004). 10.1063/1.1724816
9. M. Sicher, S. Mohr, and S. Goedecker, J. Chem. Phys. 134, 044106 (2011). 10.1063/1.3530590
10. I. Kolossvary and K. Bowers, J. Phys. Rev. E 82, 056711 (2010). 10.1103/PhysRevE.82.056711
11. J. M. C. Marques and F. B. Pereira, Chem. Phys. Lett. 485, 211 (2010). 10.1016/j.cplett.2009.11.059
12. R. L. Johnston, Dalton. Trans. 22, 4193 (2003). 10.1039/b305686d
13. G. Rossi, R. Ferrando, A. Rapallo, A. Fortunelli, B. C. Curley, L. D. Lloyd, and R. L. Johnston, J. Chem. Phys. 122, 194308 (2005). 10.1063/1.1898224 (Pubitemid 40914316)
14. F. Chen, B. C. Curley, G. Rossi, and R. L. Johnston, J. Phys. Chem. C 111, 9157 (2007). 10.1021/jp0717746 (Pubitemid 47166853)
15. D. T. Tran and R. L. Johnston, Phys. Chem. Chem. Phys. 11, 10340 (2009). 10.1039/b912501a
16. D. C. Rodrigues, A. M. Nascimento, H. A. Duarte, and J. C. Belchior, Chem. Phys. 349, 91 (2008). 10.1016/j.chemphys.2008.02.069
17. L. O. Paz-Borbn, R. L. Johnston, G. Barcaro, and A. Fortunelli, J. Chem. Phys. 128, 134517 (2008). 10.1063/1.2897435 (Pubitemid 351503063)
18. L. O. Paz-Borbn, R. L. Johnston, G. Barcaro, and A. Fortunelli, J. Phys. Chem. C 111, 2936 (2007). 10.1021/jp0674165 (Pubitemid 46384301)
19. S. Nez and R. L. Johnston, J. Phys. Chem. C 114, 13255 (2010). 10.1021/jp1048088
20. A. Aguado and J. M. Lpez, J. Chem. Phys. 133, 094302 (2010). 10.1063/1.3479396
21. E. Hristova, V. G. Grigoryan, and M. Springborg, J. Chem. Phys. 128, 244513 (2008). 10.1063/1.2944244
22. M. Molayem, V. G. Grigoryan, and M. Springborg, J. Phys. Chem. C 115, 7179 (2011). 10.1021/jp1094678
23. P. Hsu and S. Lai, J. Chem. Phys. 124, 044711 (2006). 10.1063/1.2147159 (Pubitemid 43166357)
24. G. Rossi and R. Ferrando, Chem. Phys. Lett. 423, 17 (2006). 10.1016/j.cplett.2006.03.003
25. T. J. Toai, G. Rossi, and R. Ferrando, Faraday Discuss. 138, 49 (2008). 10.1039/b707813g
26. X. Wu, W. S. Cai, and X. G. Shao, J. Comput. Chem. 30, 1992 (2009). 10.1002/jcc.21197
27. X. G. Shao, L. J. Cheng, and W. S. Cai, J. Comput. Chem. 25, 1693 (2004). 10.1002/jcc.20096
28. R. P. Gupta, Phys. Rev. B 23, 6265 (1981). 10.1103/PhysRevB.23.6265
29. W. Q. Huang, X. J. Lai, and R. C. Xu, Chem. Phys. Lett. 501, 199 (2011). 10.1016/j.cplett.2011.03.070
30. X. J. Lai, W. Q. Huang, and R. C. Xu, J. Phys. Chem. A 115, 5021 (2011). 10.1021/jp110620x
31. R. H. Leary, J. Global Optim. 18, 367 (2000). 10.1023/A:1026500301312
32. H. R. Lourenco, O. C. Martin, and T. Sttzle, in Handbook of Metaheuristics, edited by, M. Gendreau, and, J.-Y. Potvin, (Springer-Verlag, Berlin, 2010), pp. 363-397.
33. Z. P. L and W. Q. Huang, Phys. Rev. E 80, 026130 (2009). 10.1103/PhysRevE.80.026130
34. D. C. Liu and J. Nocedal, Math. Program. 45, 503 (1989). 10.1007/BF01589116
35. L. J. Cheng, W. S. Cai, and X. G. Shao, Chem. Phys. Lett. 404, 182 (2005). 10.1016/j.cplett.2005.01.067 (Pubitemid 40292875)
36. H. Takeuchi, J. Chem. Inf. Model. 46, 2066 (2006). 10.1021/ci600206k (Pubitemid 44625977)
37. H. Takeuchi, J. Phys. Chem. A 112, 7492 (2008,). 10.1021/jp802872p
38. H. Takeuchi, J. Chem. Inf. Model. 47, 104 (2007). 10.1021/ci600336p (Pubitemid 46225565)
39. H. Takeuchi, J. Chem. Inf. Model. 48, 2226 (2008). 10.1021/ci800238w
40. H. Takeuchi, J. Comput. Chem. 31, 1699 (2010). 10.1002/jcc.21457
41. B. Hartke, J. Comput. Chem. 20, 1752 (1999). 10.1002/(SICI)1096- 987X(199912)20:161752::AID-JCC73.0.CO;2-0
42. D. J. Wales, J. P. K. Doye, A. Dullweber, M. P. Hodges, F. Y. Naumkin, F. Calvo, J. Hernondez-Rojas, and T. F. Middleton, The Cambridge Cluster Database, see http://www-wales.ch.cam.ac.uk/CCD.html.
43. See supplementary material http://dx.doi.org/10.1063/1.3656766 E-JCPSA6-135-033141 for Cartesian coordinates and energies of the putative global minima obtained in this work.