Global optimization of ionic Mg nF 2n (n=1-30) clusters

Journal of Chemical Physics

Volumn 123, Issue 23, 2005, Pages

  Francisco, E ^a   Martin Pendas A ^a   Blanco, M A ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC COORDINATES; BASIN-HOPPING (BH) METHOD; MASS SPECTRUM EXPERIMENTS;

ISOMERS; OPTIMIZATION; PERTURBATION TECHNIQUES;

MAGNESIUM COMPOUNDS;

FLUORIDE; FLUORINE; MAGNESIUM; MAGNESIUM DERIVATIVE; MAGNESIUM FLUORIDE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ISOMERISM; KINETICS; METHODOLOGY; MONTE CARLO METHOD; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; FLUORIDES; FLUORINE; ISOMERISM; KINETICS; MAGNESIUM; MAGNESIUM COMPOUNDS; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MONTE CARLO METHOD; THERMODYNAMICS;

EID: 36048998133     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2138688     Document Type: Article

References (68)

1. D. J. Wales and H. Scheraga, Science 285, 1368 (1999), and references therein.
2. B. Hartke, Angew. Chem., Int. Ed. 41, 1468 (2002), and references therein.
3. D. J. Wales, Energy Landscapes: Applications to Clusters, Biomolecules and Glasses (Cambridge University Press, Cambridge, 2004).
4. D. J. Wales, J. P. K. Doye, M. A. Miller, P. N. Mortenson, and T. R. Walsh, in Advances in Chemical Physics, edited by, I. Prigogine, and S. A. Rice (Wiley, New York, 2000), Vol, 15, and references therein.
5. C. D. Maranas and C. A. Floudas, J. Chem. Phys. 96, 7667 (1992).
6. R. H. Leary and J. P. K. Doye, Phys. Rev. E 60, R6320 (1999).
7. Z. Li and H. A. Scheraga, Proc. Natl. Acad. Sci. U.S.A. 84, 6611 (1987).
8. D. J. Wales and J. P. K. Doye, J. Phys. Chem. A 101, 5111 (1997).
9. D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995).
10. C. Roberts, R. L. Johnston, and N. T. Wilson, Theor. Chem. Acc. 104, 123 (2000).
11. I. Rata, A. A. Shvartsburg, M. Horoi, T. Frauenheim, K. W. M. Siu, and K. A. Jackson, Phys. Rev. Lett. 85, 546 (2000).
12. J. A. Northby, J. Chem. Phys. 87, 6166 (1987).
13. N. G. Phillips, C. W. S. Conover, and L. A. Bloomfield, J. Chem. Phys. 94, 4980 (1991).
14. J. Pillardy and L. Piela, J. Phys. Chem. 99, 11805 (1995).
15. Z. Li and H. A. Scheraga, Proc. Natl. Acad. Sci. U.S.A. 84, 6611 (1987).
16. R. H. Leary, J. Global Optim. 11, 35 (1997).
17. B. Hartke, J. Comput. Chem. 20, 1752 (1999).
18. J. A. Niesse and H. R. Mayne, J. Chem. Phys. 105, 4700 (1996).
19. J. Lee, H. A. Scheraga, and S. Rackovsky, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096-987X(19970715)18:9<1222::AID-JCC10>3.0.CO;2-7 18, 1222 (1997); J. Lee, I. -H. Lee, and J. Lee, Phys. Rev. Lett. 91, 080201-1 (2003).
20. J. Lee, H. A. Scheraga, and S. Rackovsky, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096-987X(19970715)18:9<1222::AID-JCC10>3.0.CO;2-7 18, 1222 (1997); J. Lee, I. -H. Lee, and J. Lee, Phys. Rev. Lett. 91, 080201-1 (2003).
21. D. Romero, C. Barrón, and S. Gómez, Comput. Phys. Commun. 123, 87 (1999).
22. H. Xu and B. J. Berne, J. Chem. Phys. 112, 2701 (2000).
23. P. Liu and B. J. Berne, J. Chem. Phys. 118, 2999 (2003).
24. M. R. Lemes, L. R. Marim, and A. Dal Pino, Jr., Phys. Rev. A 66, 023203 (2002).
25. L. Zhan, B. Piwowar, W. K. Liu, P. J. Hsu, S. K. Lai, and J. Z. Y. Chen, J. Chem. Phys. 120, 5536 (2004).
26. X. Shao, L. Cheng, and W. Cai, J. Chem. Phys. 120, 11401 (2004).
27. S. Goedecker, J. Chem. Phys. 120, 9911 (2004).
28. J. P. K. Doye and D. J. Wales, J. Chem. Soc., Faraday Trans. 93, 4233 (1997).
29. J. P. K. Doye and D. J. Wales, New J. Chem. 22, 733 (1998).
30. J. P. K. Doye, Phys. Rev. B 68, 195418 (2003).
31. S. Yoo and X. C. Zeng, J. Chem. Phys. 119, 1442 (2003).
32. D. J. Wales and M. P. Hodges, Chem. Phys. Lett. 286, 65 (1998).
33. R. P. White and H. R. Mayne, Chem. Phys. Lett. 289, 463 (1998).
34. J. P. K. Doye, J. Chem. Phys. 119, 1136 (2003).
35. J. P. K. Doye and D. J. Wales, Phys. Rev. B 59, 2292 (1999).
36. D. O. Welch, O. W. Lazareth, G. J. Dienes, and R. D. Hatcher, J. Chem. Phys. 64, 835 (1976).
37. D. O. Welch, O. W. Lazareth, G. J. Dienes, and R. D. Hatcher, J. Chem. Phys. 68, 2159 (1978).
38. T. P. Martin, Phys. Rep. 95, 167 (1983).
39. T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.434697 67, 5207 (1977); T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.436801 69, 2036 (1978); T. P. Martin, J. Chem. Phys. 72, 3506 (1980).
40. T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.434697 67, 5207 (1977); T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.436801 69, 2036 (1978); T. P. Martin, J. Chem. Phys. 72, 3506 (1980).
41. T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.434697 67, 5207 (1977); T. P. Martin, J. Chem. Phys. 0021-9606 10.1063/1.436801 69, 2036 (1978); T. P. Martin, J. Chem. Phys. 72, 3506 (1980).
42. J. Dienfenback and T. P. Martin, J. Chem. Phys. 83, 4585 (1985).
43. T. P. Martin, Physica B & C 127, 214 (1984).
44. J. Luo, U. Landman, and J. Jortner, in Physics and Chemistry of Small Clusters, NATO Advanced Science Institute Series B Physics, edited by, P. Jena, B. K. Kao, and S. Khanna (Plenum, New York, 1987), Vol. 158, p. 155.
45. D. Scharf, J. Jortner, and U. Landman, J. Chem. Phys. 87, 2716 (1987).
46. H. Hakkinen, R. N. Barnett, and U. Landman, Chem. Phys. Lett. 232, 79 (1995).
47. J. P. Rose and R. S. Berry, J. Chem. Phys. 96, 517 (1992).
48. J. P. Rose and R. S. Berry, J. Chem. Phys. 98, 3246 (1993).
49. D. Liu and J. Nocedal, Math. Program. 45, 503 (1989).
50. C. J. Cerjan and W. Miller, J. Chem. Phys. 0021-9606 10.1063/1.442352 75, 2800 (1981); J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 0022-3654 10.1021/j100238a013 87, 2745 (1983); D. J. Wales, J. Chem. Phys. 101, 3750 (1994).
51. C. J. Cerjan and W. Miller, J. Chem. Phys. 0021-9606 10.1063/1.442352 75, 2800 (1981); J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 0022-3654 10.1021/j100238a013 87, 2745 (1983); D. J. Wales, J. Chem. Phys. 101, 3750 (1994).
52. C. J. Cerjan and W. Miller, J. Chem. Phys. 0021-9606 10.1063/1.442352 75, 2800 (1981); J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 0022-3654 10.1021/j100238a013 87, 2745 (1983); D. J. Wales, J. Chem. Phys. 101, 3750 (1994).
53. M. Page and J. W. McIver Jr., J. Chem. Phys. 88, 922 (1988).
54. The complete up-to-date list of global minimima of Lennard-Jones clusters for N≤150 and of Morse clusters for N≤80 can be found at http://www-wales.ch.cam.ac.uk/; The extended list of GMs for Lennard-Jones clusters for 147≤N≤309 can be found at http://www.vcl.uh.edu/~barron/ LJ_cluster/researchpot.html
55. The complete up-to-date list of global minimima of Lennard-Jones clusters for N≤150 and of Morse clusters for N≤80 can be found at http://www-wales.ch.cam.ac.uk/; The extended list of GMs for Lennard-Jones clusters for 147≤N≤309 can be found at http://www.vcl.uh.edu/~barron/ LJ_cluster/researchpot.html
56. E. Francisco, A. Martín Pendás, and A. Costales, J. Chem. Phys. 0021-9606 105, 4126 (2001); E. Francisco, A. Martín Pendás, and A. Costales, J. Chem. Phys. 106, 335 (2002).
57. E. Francisco, A. Martín Pendás, and A. Costales, J. Chem. Phys. 0021-9606 105, 4126 (2001); E. Francisco, A. Martín Pendás, and A. Costales, J. Chem. Phys. 106, 335 (2002).
58. R. G. Gordon and Y. S. Kim, J. Chem. Phys. 0021-9606 10.1063/1.1677649 56, 3122 (1972); E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo, Phys. Rev. B 51, 2703 (1995).
59. R. G. Gordon and Y. S. Kim, J. Chem. Phys. 0021-9606 10.1063/1.1677649 56, 3122 (1972); E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo, Phys. Rev. B 51, 2703 (1995).
60. V. Luaña and L. Pueyo, Phys. Rev. B 41, 3800 (1990).
61. V. Luaña, A. Martín Pendás, J. M. Recio, E. Francisco, and M. Bermejo, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(93) 90041-A 77, 107 (1993); M. A. Blanco, V. Luaña, and A. Martín Pendás, Comput. Phys. Commun. 103, 287 (1997).
62. V. Luaña, A. Martín Pendás, J. M. Recio, E. Francisco, and M. Bermejo, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(93) 90041-A 77, 107 (1993); M. A. Blanco, V. Luaña, and A. Martín Pendás, Comput. Phys. Commun. 103, 287 (1997).
63. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo, Phys. Rev. B 51, 2703 (1995).
64. E. Francisco, J. M. Recio, M. A. Blanco, and A. Martín Pendás, Phys. Rev. B 51, 11289 (1995).
65. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974).
66. A. Martín Pendás and E. Francisco, Phys. Rev. A 43, 3384 (1991).
67. A. Martín Pendás (unpublished).
68. E. Francisco, J. M. Recio, and A. Martín Pendás, J. Chem. Phys. 103, 432 (1995).