Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 42: Poster Session II (Nanostructures at surfaces: arrays; Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: Other; Nanostructures at surfaces: Wires, tubes; Metal substrates: Adsorption of O and/or H; Metal substrates: Clean surfaces; Metal substrates: Adsorption of organic/bio moledules; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsorption of inorganic molecules; Metal substrates: Epitaxy and growth; Heterogeneous catalysis; Surface chemical reactions; Ab-initio approaches to excitations in condensed matter; Organic, polymeric, biomolecular films– also with adsorbates; Particles and clusters)

O 42.100: Poster

Mittwoch, 25. März 2009, 17:45–20:30, P2

Perturbative approach for electronic excitations in adsorption on metal surfaces — •Peter Kratzer and Matthias Timmer — Fachbereich Physik - Theoretische Physik and Centre for Nanointegration (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, 47048 Duisburg, Germany

When molecules or atoms adsorb on a metal surface electronic excitations will appear. We have developed and implemented a new method, which is able to calculate the spectra of these excitations. Here, we present the method, which is based on first-order time-dependent perturbation theory, and ground-state density-functional theory (DFT) calculations. It is simple enough to be applied to a wide class of adsorbates and surfaces, while at the same time allowing us to extract system-specific information. We show results for the adsorption of atomic hydrogen isotopes on-top the Al(111) surface. The experimentally observed isotope effect can be explained. At the same time, the method avoids many of the problems of earlier approaches.

It can be implemented with reasonable effort within existing DFT codes, as a post-processing tool [1].

[1] http://arXiv.org/abs/0810.5248