The European Physical Journal D

, Volume 43, Issue 1–3, pp 57–60 | Cite as

Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour

Structure and Thermodynamics of Free Clusters

Abstract.

Putative global minima of sodium clusters with up to 380 atoms have been located for two model interatomic potentials in order to identify the structures responsible for the size-dependence of the thermodynamic properties in experiments. Structures based upon the Mackay icosahedra predominate for both potentials, and the magic numbers for the Murrell-Mottram model show excellent agreement with the sizes at which maxima in the latent heat and entropy change at melting have been found in experiment. In particular, the magic numbers at sizes intermediate between the complete Mackay icosahedra are due to unusual twisted icosahedral structures.

PACS.

61.46.Bc Clusters 36.40.Mr Spectroscopy and geometrical structure of clusters 

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References

  1. M. Schmidt, R. Kusche, W. Kronmüller, B. von Issendorff, H. Haberland, Phys. Rev. Lett. 79, 99 (1997) CrossRefADSGoogle Scholar
  2. M. Schmidt, R. Kusche, B. von Issendorff, H. Haberland, Nature 393, 238 (1998) CrossRefADSGoogle Scholar
  3. M. Schmidt, R. Kusche, T. Hippler, J. Donges, W. Kronmüller, B. von Issendorff, H. Haberland, Phys. Rev. Lett. 86, 1191 (2001) CrossRefADSGoogle Scholar
  4. M. Schmidt, T. Hippler, J. Donges, W. Kronmüller, B. von Issendorff, H. Haberland, P. Labastie, Phys. Rev. Lett. 87, 203402 (2001) CrossRefADSGoogle Scholar
  5. M. Schmidt, J. Donges, T. Hippler, H. Haberland, Phys. Rev. Lett. 90, 103401 (2003) CrossRefADSGoogle Scholar
  6. F. Calvo, F. Spiegelmann, J. Chem. Phys. 112, 2888 (2000) CrossRefADSGoogle Scholar
  7. F. Calvo, F. Spiegelmann, J. Chem. Phys. 120, 9684 (2004) CrossRefADSGoogle Scholar
  8. K. Manninen, A. Rytkonen, M. Manninen, Eur. Phys. J. D 29, 39 (2004) CrossRefADSGoogle Scholar
  9. J.A. Reyes-Nava, I.L. Garzon, K. Michaelian, Phys. Rev. B 67, 165401 (2003) CrossRefADSGoogle Scholar
  10. S. Chacko, D.G. Kanhere, S.A. Blundell, Phys. Rev. B 71, 155407 (2005) CrossRefADSGoogle Scholar
  11. A. Aguado, J.M. López, Phys. Rev. Lett. 94, 233401 (2005) CrossRefADSGoogle Scholar
  12. A. Aguado, J. Phys. Chem. B 109, 13043 (2005) CrossRefGoogle Scholar
  13. H. Haberland, T. Hippler, J. Donges, O. Kotsko, M. Schmidt, B. von Issendorff, Phys. Rev. Lett. 94, 035701 (2005) CrossRefADSGoogle Scholar
  14. U. Röthlisberger, W. Andreoni, J. Chem. Phys. 94, 8129 (1991) CrossRefADSGoogle Scholar
  15. F. Calvo, S. Tran, S.A. Blundell, C. Guet, F. Spiegelmann, Phys. Rev. B 62, 10394 (2000) CrossRefADSGoogle Scholar
  16. S. Kümmel, M. Brack, P.G. Reinhard, Phys. Rev. B 62, 7602 (2000) CrossRefADSGoogle Scholar
  17. S.K. Lai, P.J. Hsu, K.L. Wu, W.K. Liu, M. Iwamatsu, J. Chem. Phys. 117, 10715 (2002) CrossRefADSGoogle Scholar
  18. I.A. Solov'yov, A.V. Solov'yov, W. Greiner, Phys. Rev. A 65, 053203 (2002) CrossRefADSGoogle Scholar
  19. K. Manninen, H. Häkkinen, M. Manninen, Phys. Rev. A 70, 023203 (2004) CrossRefADSGoogle Scholar
  20. D.J. Wales, J.P.K. Doye, J. Phys. Chem. A 101, 5111 (1997) CrossRefGoogle Scholar
  21. R.P. Gupta, Phys. Rev. B 23, 6265 (1981) CrossRefADSGoogle Scholar
  22. Y. Li, E. Blaisten-Barojas, D.A. Papaconstantopoulos, Phys. Rev. B 57, 15519 (1998) CrossRefADSGoogle Scholar
  23. J.N. Murrell, R.E. Mottram, Mol. Phys. 69, 571 (1990) CrossRefGoogle Scholar
  24. J.Y. Fang, R.L. Johnston, J.N. Murrell, Mol. Phys. 78, 1405 (1993) CrossRefGoogle Scholar
  25. H. Cox, R.L. Johnston, J.M. Murrell, J. Solid Stat. Chem. 145, 517 (1999) CrossRefADSGoogle Scholar
  26. The Cambridge Cluster Database, http://www-wales.ch.cam.ac.uk/CCD.html Google Scholar
  27. J.A. Northby, J. Chem. Phys. 87, 6166 (1987) CrossRefADSGoogle Scholar
  28. J.P.K. Doye, D.J. Wales, J. Chem. Soc., Faraday Trans. 93, 4233 (1997) CrossRefGoogle Scholar
  29. D. Romero, C. Barrón, D. Gómez, Comp. Phys. Comm. 123, 87 (1999) MATHCrossRefADSGoogle Scholar
  30. W.A. de Heer, Rev. Mod. Phys. 65, 611 (1993) CrossRefADSGoogle Scholar
  31. N. Pavloff, S.C. Creagh, Phys. Rev. B 48, 18164 (1993) CrossRefADSGoogle Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  • E. G. Noya
    • 1
  • J. P.K. Doye
    • 2
  • D. J. Wales
    • 1
  • A. Aguado
    • 3
  1. 1.University Chemical LaboratoryCambridgeUK
  2. 2.Physical & Theoretical Chemistry Laboratory, University of OxfordOxfordUK
  3. 3.Departamento de Física TeóricaUniversidad de ValladolidValladolidSpain

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