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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 17 (1990), S. 225-229 
    ISSN: 1434-6079
    Keywords: 31.20.Sy ; 03.65.Sq
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A semiclassical version of the density functional approach is used to investigate the structure of metal clusters. The effect of the ionic structure is included in a schematical way, assuming that the ions are distributed on concentric shells. The method, which allows a simultaneous investigation of geometrical and electronic effects, is computationally very simple and can be extended up to very large cluster sizes. Predictions of this model in the medium size range are compared with the results of available microscopic calculations, yielding a very good agreement.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 19 (1991), S. 51-53 
    ISSN: 1434-6079
    Keywords: 36.40. +d ; 31.20.Sy ; 05.30.−d ; 65.60. +m
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We apply the finite-temperature Kohn-Sham method to alkali metal clusters, using the spherical jellium model and treating the valence electrons as a canonical system in the heat bath of the ions. We study the shell effects in the total free energyF(N) and the entropyS(N) for neutral clusters containingN atoms. Their strongest temperature dependence is due to the finite ground-state valueS 0〉0 of the electronic entropy for non-magic clusters. It leads to a decreasing amplitude and an increasing smear-out of the saw-tooth structure in the first difference Δ1 F(N)=F(N−1)−F(N) with increasing temperatureT and cluster sizeN.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 21 (1991), S. 65-81 
    ISSN: 1434-6079
    Keywords: 36.40.+d ; 31.20.Sy ; 05.30.−d ; 65.50.+m
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The finite-temperature density functional approach is applied for the first time to calculate thermal properties of the valence electron system in metal clusters using the spherical jellium model. Both the canonical and the grand canonical formalism are applied and their differences are discussed. We study the temperature dependence of the total free energyF(N) (including a contribution from the ionic jellium background) for spherical neutral clusters containingN atoms. We investigate, in particular, its first and second differences, Δ1 F =F (N − 1) −F (N) and Δ2 F =F(N + 1) +F(N − 1) − 2F(N), and discuss their possible relevance for the understanding of the mass abundance spectra observed in cluster production experiments. We show that the typical enhancement of magic spherical-shell clusters withN=8, 20, 34, 40, 58, 92, 138, 186, 254, 338, 398, 440, 508, 612..., most of which are well established experimentally, is decreasing rather fast with increasing temperatureT and cluster sizeN. We also present electronic entropies and specific heats of spherical neutral clusters. The Koopmans theorem and related approximations for calculating Δ1 F and Δ2 F atT 〉 0 are discussed.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 19 (1991), S. 101-103 
    ISSN: 1434-6079
    Keywords: 36.40. +d ; 31.20.Lr ; 31.20.Sy ; 03.65.Sq
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We report on semiclassical density variational calculations for spherical alkali metal clusters in the jellium model. We derive liquid-drop model expansions for total energy, ionisation potential and electron affinity and test the coefficients numerically for clusters with up toN=105 atoms. From the limitN→∞, we obtain excellent agreement with surface tensions and work functions evaluated for an infinite plane metal surface.
    Type of Medium: Electronic Resource
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