Dresden 2006 – wissenschaftliches Programm
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O: Oberflächenphysik
O 29: Poster session II (Nanostructures, Magnetism, Particles and clusters, Scanning probe techniques, Time-resolved spectroscopy, Structure and dynamics, Semiconductor surfaces and interfaces, Oxides and insulators, Solid-liquid interfaces)
O 29.20: Poster
Mittwoch, 29. März 2006, 14:30–17:30, P2
Investigation of the morphology and electronic properties of small gold clusters and the impact of different organic ligands — •Mathis Gruber1,2, Georg Heimel2, Lorenz Romaner1,2, Jean-Luc Brédas2, and Egbert Zojer1,2 — 1Institute of Solid State Physics, Graz University of Technoligy, Petersgasse 16, A-8010 Graz, Austria — 2School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400
The synthesis and characterization of small metal clusters, both neutral and charged, have been the focus of vast experimental and theoretical efforts. Recently, small noble-metal clusters coated with a shell of organic ligands have received a lot of attention in the context of nanotechnology and molecular electronics. The motivation for the present theoretical study is to gain a basic understanding of the electronic structure of gold nanoclusters, its dependence on the geometric shape of the clusters, and the modification induced by organic ligands covalently bound to the particles. To that end, we performed density functional theory calculations on small gold clusters. We employed quantum-mechanical molecular dynamics simulations in order to find favored (low-energy) geometric structures with and without symmetry constraints. For all conformations, we performed a detailed analysis of the electronic properties focusing on the relation between morphology and total electronic spin. When studying clusters bearing conjugated organic ligands, we payed particular attention to the alignment of their molecular levels relative to the quasimetallic states of the gold nanoparticles.