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Electronic shell structure and metal clusters: the self-consistent spheroidal jellium model

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Penzar,  Z.
Fritz Haber Institute, Max Planck Society;

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Ekardt,  Walter
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Penzar, Z., & Ekardt, W. (1990). Electronic shell structure and metal clusters: the self-consistent spheroidal jellium model. Zeitschrift für Physik D, 17(1), 69-92. doi:10.1007/BF01437500.


Cite as: http://hdl.handle.net/21.11116/0000-0006-7589-C
Abstract
The electronic properties of small metal particles within the recently proposed self-consistent spheroidal jellium model [1] are further explored and compared to recent experimental data. Physical properties investigated include ionization potentials, electron affinities and the binding energy of neutral monomers to cationic clusters. The formalism is applied within the size-range 2≦N≦41, but could easily be extended beyondN=41. Finally, we discuss briefly the implications for the study of the dynamical response of open-shell clusters. In sharp contrast to earlier studies the functional is now corrected for self-interaction error, in a way first proposed by Pedew and Zunger [2]. This enables us to calculate reliable values for the electron affinities within ajellium-based model. This has the advantage, that we can calculate the affinities for Cu for all particle numbers for which experimental data are available. In all cases investigated we obtain excellent agreement with experiment, with pronounced shell-effects both for the electron affinities and for the binding energies, confirming in this way that the abundances map the relative stability of (Me)N clusters, with Me being a sp-metal atom (Na, K, Li, Cu, Ag, Au etc.).