Regensburg 2010 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Nanoparticles and Composite Materials I

CPP 40.1: Talk

Thursday, March 25, 2010, 09:30–09:45, H48

Investigation of Structure and Miscibility Patterns of Gold-Platinum Nanoparticles — •Linn Leppert and Stephan Kümmel — Institute of Theoretical Physics, University of Bayreuth, Germany

Gold-platinum nanoparticles (NPs) immobilised within spherical polyelectrolyte brushes have been proven to be excellent catalysts of oxidation reactions, being more efficient than pure NPs from gold or platinum [1]. However, little is known about their geometrical and electronical structure, as well as about the way the catalytic mechanism works. The theoretical treatment of these systems is complicated by the large number of electrons and the necessity to account for relativistic effects.

We present structure and miscibility patterns of small gold-platinum NPs obtained from numerical calculations. Our technique combines density functional theory based Simulated Annealing and local optimization methods and offers numerical efficiency as well as the inclusion of scalar relativistic effects.

[1] M. Schrinner et al., Advanced Materials 2008, 20, 1928-1933.