Advertisement

Ionization potential of Al6 and A17 as a function of temperature

  • J. Akola
  • H. Häkkinen
  • M. Manninen
Conference paper

Abstract

The temperature-depence of the ionization potential of Al6 and Al7 clusters is studied by using ab initio molecular dynamics. The threshold regions of theoretical photoionization efficiency curves are obtained from the calculated ionization potential distributions by integration and the determined ionization potentials are compared with the experimental ones. Two important effects, which complicate the determination of ionization potential from photoionization efficiency curves, are observed: the thermal tail effect and the isomerization. Also a link between the adiabatic ionization potential and the threshold of the photoionization efficiency curve is discussed. In the case of A17, this often used connection breaks down.

PACS

36.40.Cg Electronic and magnetic properties of clusters 36.40.Mr Spectroscopy and geometrical structure of clusters 71.24.+q Electronic structures of clusters and nanoparticles 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    M. Koskinen, M. IVIanninen: Phys. Rev. B 54, 14 796 (1996)Google Scholar
  2. 2.
    B. Wiistberg, A. Rosen: Z. Phys. D 18, 267 (1991)ADSCrossRefGoogle Scholar
  3. 3.
    C. Yannouleas, U. Landman: Phys, Rev. Lett. 78, 1424 (1997)ADSCrossRefGoogle Scholar
  4. 4.
    D.M. Cox, D.J. Trevor, R.L. Whetten, A. Naldor: J. Phys. Chem. 92, 421 (1988)CrossRefGoogle Scholar
  5. 5.
    K.E. Schriver, J.L. Persson, E.C. Honea, R.L. Whetten: Phys. Rev. Lett. 64, 2539 (1990)ADSCrossRefGoogle Scholar
  6. 6.
    R.N. Barnett, U. Landman: Phys. Rev, B 48, 2081 (1993)ADSCrossRefGoogle Scholar
  7. 7.
    N. Troullier, J.L. Martins: Phys, Rev. B 43, 1993 (1991)Google Scholar
  8. 8.
    J.C. Slater: Adv. Quantum Chem, 6, 1 (1972)ADSCrossRefGoogle Scholar
  9. 9.
    J.F. Janak: Phys. Rev. B 18, 7165 (1978)ADSCrossRefGoogle Scholar
  10. 10.
    R.G. Parr, W. Yang: Density-Functional Theory of Atoms and Molecules (Oxford Science Publications, New York 1989 )Google Scholar
  11. 11.
    W.A. Saunders, K. Cle.menger, W.A. de Heer, W.D. K.ight: Phys. Rev. B 32, 1366 (1985)ADSGoogle Scholar
  12. 12.
    M. Kappes, M. Schär, U. Rothlisberger, C. Yeretzian, E. Schumacher: Chem, Phys. Lett. 143, 251 (1988)ADSCrossRefGoogle Scholar
  13. 13.
    H. Gohlieh, T. Lange, T. Bergmann, U. Näher, T.P. Martin: Chem. Phys. Lett. 187, 67 (1991)ADSCrossRefGoogle Scholar
  14. 14.
    H.G. Limberger, TP.IN/far-tin: J. Chem. Phys. 90, 2979 (1989)ADSCrossRefGoogle Scholar
  15. 15.
    T. Bergmann, T.P. Martin: J. Chem. Phys. 90, 2848 (1989)ADSCrossRefGoogle Scholar
  16. 16.
    R.O. Jones: J. Chem. Phys. 99, 1194 (1993)ADSCrossRefGoogle Scholar
  17. 17.
    J. Akola, H. Häkkinen, M. Manninen: Phys. Rev. B 58, 3601 (1998)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag Italia 1999

Authors and Affiliations

  • J. Akola
    • 1
  • H. Häkkinen
    • 2
  • M. Manninen
    • 1
  1. 1.Department of PhysicsUniversity of JyväskyläJyväskyläFinland
  2. 2.School of PhysicsGeorgia Institute of TechnologyAtlantaUSA

Personalised recommendations