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Search: WFRF:(Åkeby Hans)

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1.
  • Åkeby, Hans, et al. (author)
  • ELECTRONIC AND GEOMETRIC STRUCTURE OF THE CUN CLUSTER ANIONS (N-LESS-THAN-OR-EQUAL-TO-10)
  • 1990
  • In: Journal of Physical Chemistry. - 0022-3654. ; 94:14, s. 5471-5477
  • Journal article (peer-reviewed)abstract
    • The structures of the anionic Cu, clusters with n I 10 have been investigated by using correlated wave functions includingthe effects of core (3d)-valence correlation through a model operator. The Cu core orbitals (including 3d) are describedby an effective core potential (ECP). The accuracy of both the ECP description and the treatment of corevalence correlationeffects is established by comparing with all-electron calculations for the smaller clusters. Recent experimental data for theelectron detachment energy (EDE) and HOMO-LUMO separations is combined with the computed total energies to establishthe structure of the observed Cui clusters. The EDE's are found to be strongly structure dependent, which is used to determinewhich of the low-lying structures is observed experimentally.
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2.
  • Åkeby, Hans, 1945- (author)
  • The effect of core-valence correlation on transition metal clusters and surfaces : a theoretical study
  • 1992
  • Doctoral thesis (other academic/artistic)abstract
    • Ten studies, using the methods of quantum chemistry to study transition metal clusters and surfaces, are presented. The effect of including correlation between the core and valence-electrons are studied, both with an approximative operator and with the core-electrons explicitly correlated.The chemisorption of hydrogen and oxygen on a copper-cluster as a model of the copper-surface are studied. The results are in good agreement with experimental results. For several other copper-containing systems, such as CuH, Cu-2 and CuF, it is shown that it is important to include core-valence correlation effects in order to reach quantitatively correct results.Copper and nickel clusters with up to ten atoms are studied with respect to ionization energies, electron detachment energies and to the geometrical structures of the clusters. For the Nie and Nis clusters, it is shown that an ionization out of the 3d shell is lower in energy than out of the 4s shell.Very large calculations on the scandium atom and dimer are presented. The discrepance between the calculated De of 0.77 eV and the experimental value of ~1.2 eV is discussed. A partition function with several low-lying states for the dimer is presented and its effect on the experimentally determined De is discussed.
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