BRACK, M and GENZKEN, O and HANSEN, K (1991) THERMAL-PROPERTIES OF THE VALENCE-ELECTRONS IN ALKALI-METAL CLUSTERS. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21 (1). pp. 65-81. ISSN 0178-7683,
Full text not available from this repository.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 energy F(N) (including a contribution from the ionic jellium background) for spherical neutral clusters containing N atoms. We investigate, in particular, its first and second differences, DELTA-1F = F(N - 1) - F(N) and DELTA-2F = 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 with N = 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 temperature T and cluster size N. We also present electronic entropies and specific heats of spherical neutral clusters. The Koopmans theorem and related approximations for calculating DELTA-1F and DELTA-2F at T > 0 are discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY FUNCTIONAL FORMALISM; WORK FUNCTION; APPROXIMATION; PARTICLES; SPHERES; MODEL; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:47 |
| URI: | https://pred.uni-regensburg.de/id/eprint/55185 |
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