Hydrogen induced melting of Palladium clusters

  • H. Grönbeck
  • D. Tománek
  • S.G. Kim
  • A. Rosén
Article
First Online:
Received:

Abstract

To investigate the effect of adsorbates on structural transitions in small palladium aggregates, we have performed molecular dynamics simulations of cluster “melting” in presence of atomic hydrogen. Intriguing questions are how the exposure to hydrogen modifies the metal-metal interaction, and whether hydrogen could lower the onset of melting. Various structural and caloric methods were used to capture signatures of melting. We present results for the bare icosahedral Pd55 cluster and also Pd55 exposed to different amounts of hydrogen. Our results indicate that the melting transition is significantly lowered as hydrogen adsorbs on the cluster, and that the decrease in melting temperature depends sensitively on the hydrogen loading.

PACS

36.40.+Ei 
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    R.S. Berry in Clusters of Atoms and Molecules, H. Haberland (ed.), Berlin, Heidelberg: Springer 1994; R.S. Berry in Large Clusters of Atoms and Molecules, T.P. Martin (ed.), NATO-ASI Series 313, (1996)Google Scholar
  2. 2.
    D.J. Wales, Science 271, 925 (1996ADSCrossRefGoogle Scholar
  3. 3.
    Thermodynamics of Small Systems, T. L. Hill, New York Amsterdam: Benjamin Publishers 1964Google Scholar
  4. 4.
    Ph. Buffat, J-P. Borel, Phys. Rev. A 13, 2287 (1976; J.-P. Borel, Surf. Sci. 106, 1 (1981)ADSCrossRefGoogle Scholar
  5. 5.
    S. Iijima, T. Ichihashi, Phys. Rev. Lett. 56, 616 (1986ADSCrossRefGoogle Scholar
  6. 6.
    Y. Lerah, G. Deutscher, P. Cheyssac, R. Kofman, Europhys. Lett. 12, 709 (1990ADSCrossRefGoogle Scholar
  7. 7.
    R. S. Berry, J. Jellinek, G. Natanson, Phys. Rev. B 30, 919 (1984; F. Ercolessi, W. Andreoni, E. Tosatti, Phys. Rev. Lett. 66, 911 (1991); N. Ju and A. Bulgac, Phys. Rev. B 48, 2721 (1994); A. Bulgac and D. Kusnezov, Phys. Rev. Lett. 68, 1335 (1992); S. G. Kim and D. Tománek, Phys. Rev. Lett. 72, 2418 (1994)ADSCrossRefGoogle Scholar
  8. 8.
    S. Valkealahti, M. Manninen, Phys. Rev. B 45, 9459 (1992; S. Valkealahti, M. Manninen, Z. Phys. D 26, 255 (1993)ADSCrossRefGoogle Scholar
  9. 9.
    H. Grönbeck, D. Tománek, S.G. Kim, A. Rosén (submitted for publication)Google Scholar
  10. 10.
    D. Tománek, S. Mukherjee, K. H. Bennemann, Phys. Rev. B 28, 665 (1983; ibid. B29 (1984) 1076 (E)ADSCrossRefGoogle Scholar
  11. 11.
    W. Zhong, Y.S. Li, D. Tománek, Phys. Rev. B 44, 13053 (1991ADSCrossRefGoogle Scholar
  12. 12.
    W. Zhong, Y. Cai and D. Tománek, Phys. Rev. B 46, 8099 (1992; W. Zhong, Y. Cai and D. Tománek, Nature 362, 435 (1993)ADSCrossRefGoogle Scholar
  13. 13.
    G.L. Estiú, M.C. Zerner, J. Phys. Chem. 98, 4793 (1994CrossRefGoogle Scholar
  14. 14.
    S. Nosé, J. Chem. Phys. 81, 511 (1984; W.G. Hoover, Phys. Rev. A 31, 1695 (1985)ADSCrossRefGoogle Scholar
  15. 15.
    Numerical Recipes, W.H. Press, S.A. Teukolsky, W.T. Vetterling and B.P. Flannery, Cambridge: Cambridge University Press 1992Google Scholar
  16. 16.
    Hydrogen in Metals, G. Alefeld, J. Völkl (eds.), Topics in Applied Physics 28, Berlin: Springer 1978Google Scholar
  17. 17.
    P. Fayet, A. Kaldor, D. M. Cox, J. Chem. Phys. 92, 254 (1990ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag 1997

Authors and Affiliations

  • H. Grönbeck
    • 1
  • D. Tománek
    • 2
  • S.G. Kim
    • 2
  • A. Rosén
    • 1
  1. 1.Department of PhysicsGöteborg University and Chalmers University of TechnologyGöteborgSweden
  2. 2.Department of Physics and AstronomyMichigan State UniversityEast LansingUSA

Personalised recommendations