Electronic states of neutral and ionized alkali clusters calculated on one-particle models
We propose a one-electron potential, having a V-shaped valley at the surface, for an alkali cluster. The energy levels calculated by a perturbation method agree with those calculated by a density functional method. From those energy levels, we derive the sum of one-particle energies and clarify its correspondence to the total energy per atom. It is shown that 3/4 of the summed energy levels per atom agree with an oscillatory part of the total energy per atom. By adding another perturbation potential, we obtain the size dependence of ionization energy, which agrees with measured data and the data calculated by a density functional method including self-interaction correction.
PACS36.40.Cg Electronic and magnetic properties of clusters 36.40.Wa Charged clusters 71.24.+q Electronic structure of clusters and nanoparticles
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- 11.C. Guet, W.R. Johnson: Phys. Rev. 45, 11 283 (1992)Google Scholar
- 14.C. Yannouleas, U. Landman: in Proceedings of the NATO Advanced Study Institute on Large Clusters of Atoms and Moleculs, Erice, 1995, ed. by T.P. Martin, Ser. E: Appl. Sci. 313 ( Kluwer Academic Publ., London 1996 ) pp. 131–200Google Scholar