Influence of the ion-pseudopotential on the electronic shell structure and the dipole strength distribution in metal clusters View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1997-03

AUTHORS

J. Lermé, M. Pellarin, B. Baguenard, C. Bordas, E. Cottancin, B. Palpant, J.L. Vialle, M. Broyer

ABSTRACT

Using the pseudo-Hamiltonian technique we investigate, through complete self-consistent ground-state calculations, nonlocal ion-pseudopotential effects on the dipole strength distribution and the electronic shell structure of alkali clusters. The results obtained for sodium clusters are compared to the predictions of the standard jellium model (JM) and to experiments. Some wrong JM-predictions — shift of some low magic sizes, insufficient redshift of the surface plasmon frequency relative to the Mie frequency — are corrected, but a noticeable discrepancy remains with regard to the supershell structure. In the second part of this paper we restore the reliability of the pseudo-Hamiltonian approximation, on which some doubts have been recently cast, because of incorrect predictions concerning the bulk properties of lithium. From a careful analysis of the nonlocal effects in a smoothed ionic background, we show that a specific pseudo-Hamiltonian parametrization has to be systematically selected for ensuring maximum accuracy. We successfully test the suitability of this parametrization in the case of lithium clusters, through a comparison with recently published results obtained using accurate norm-conserving nonlocal pseudopotentials. More... »

PAGES

298-305

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s004600050213

DOI

http://dx.doi.org/10.1007/s004600050213

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1051979431


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