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Density-functional based tight-binding study of small gold clusters

: Koskinen, P.; Häkkinen, H.; Seifert, G.; Sanna, S.; Frauenheim, T.; Moseler, M.

Volltext urn:nbn:de:0011-n-932668 (420 KByte PDF)
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Copyright © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft
Erstellt am: 9.4.2009

New journal of physics. Online journal 8 (2006), January 2006, Art. 9, 11 S.
ISSN: 1367-2630
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
density functional theory; self-consistent-field method; spectroscopy and geometrical structure of clusters

In this paper, we report the ability of self-consistent-charge density-functional based tight-binding method to describe small gold clusters. We concentrate our investigations mainly on anions, and find that the method describes their geometric and electronic structures fairly well, in comparison with density-functional calculations. In particular, the method correctly reproduces the planarity of ground-state structures up to cluster sizes in agreement with experiment and density-functional theory.