Berlin 2008 – scientific programme

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O: Fachverband Oberflächenphysik

O 60: Symposium: Bimetallic Nanosystems: Tuning Physical and Chemical Properties I (Invited Speakers: Harald Brune, Michael Hilgendorff, Konstantin Neyman)

O 60.3: Invited Talk (no funding)

Thursday, February 28, 2008, 10:30–11:00, MA 005

Density functional studies of bimetallic nanosystems — •Konstantin Neyman — ICREA, Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

Impressive progress in the computer performance together with drastically increased software efficiency has been recently achieved. This enabled computational studies of building blocks of metallic nanostructures that contain ~100 (and more) atoms, thus approaching dimensions of the species dealt with experimentally, to be performed almost routinely using accurate density functional methods. In this way, even more complex nanosystems consisting of more than one metal also became treatable at this high computational level.

Opportunities for density functional calculations of bimetallic nanosystems will be discussed and the present status of the theoretical research in the field will be overviewed in the talk. Examples will be provided to illustrate effects of the second metal M in bimetallic nanoparticles and thin films Pd(1-x)M(x), (M = Zn, Ag, Au) on the adsorption properties and surface reactivity. Adsorbate-induced restructuring of bimetallic surfaces will also be addressed.