Advertisement

Theoretical calculations of the relative stability of Li6 isomers

  • G. Gardet
  • F. Rogemond
  • H. Chermette
Conference paper

Abstract

The DFT approach has been used to study the relative stability of Li6 clusters. The three stable geometries, C2ν , C5ν , C3ν , have been obtained at the LSD level of approximation. For these geometries, we have also calculated the energies with different “non local” functionals and evaluate absorption spectra. Most of the results indicate the C2 ν , structure as the more stable.

References

  1. 1.
    Kouteckÿ J., Boustani I., Bonade-Kouteckÿ V., J. Quantum Chem. 38, 149 (1990)CrossRefGoogle Scholar
  2. 2.
    Dugourd Ph., Blanc J., Bonacié-Kouteckÿ V., Broyer M., Chevaleyre J., Kouteckÿ J., Pittner J., Wolf J.P., Wöste L., Phys. Lett. 67, 2638 (1991)CrossRefGoogle Scholar
  3. 3.
    Vosko S.H., Wilk L., Nusair M., Can. J. Phys. 58, 1200 (1980)ADSCrossRefGoogle Scholar
  4. 4.
    Perdew J.P., Wang Y., Phys. Rev. B33, 8800 (1986)ADSCrossRefGoogle Scholar
  5. 5.
    Becke A.D., Phys. Rev. A38, 3098 (1988)ADSGoogle Scholar
  6. 6.
    Perdew J.P., in Electronic Structure of Solids (1991), edited by P. Ziesche and H. Eschrig ( Akademic Verlag, Berlin )Google Scholar
  7. 7.
    Perdew J.P., Phys. Rev. B33, 8822 (1986)ADSCrossRefGoogle Scholar
  8. 8.
    Lee C., Yang W., Parr H.G., Phys. Rev. B37. 785 (1988)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1995

Authors and Affiliations

  • G. Gardet
    • 1
  • F. Rogemond
    • 1
  • H. Chermette
    • 1
  1. 1.Institut de Physique Nucléaire de LyonIN2P3-CNRS et Université Claude BernardVilleurbanne CedexFrance

Personalised recommendations