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A: Atomphysik
A 1: Posters Monday (Cluster, Atoms in Fields)
A 1.12: Poster
Monday, April 2, 2001, 12:30–15:00, AT3
Structural stability of Gold Clusters — •Turgut Baştuğ1, Sven Varga2, Timo Jacob1, Wolf-Dieter Sepp1, and Burkhard Fricke1 — 1Fachbereich Physik, Universität Kassel — 2Gesellschaft für Schwerionenforschung, Darmstadt
Geometric structures of neutral gold clusters (Aun n=2−7,13) are investigated using fully relativistic density functional theory with non-local exchange-correlation functionals and classical molecular dynamics simulations. Ab-initio potential energy function, obtained for the diatomic molecule is used as a basis of model potential in the molecular dynamics simulations. The structural characteristics of different isomers are calculated and ground state optimal geometries are obtained. In contrast to molecular dynamics simulations ab initio density functional calculations result planar structures for small clusters. Results in both methods are compared with each other and with other available data.