Berlin 2001 – wissenschaftliches Programm

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A: Atomphysik

A 1: Posters Monday (Cluster, Atoms in Fields)

A 1.12: Poster

Montag, 2. April 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 (Au_n 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.