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O: Fachverband Oberflächenphysik

O 56: Metal substrates: Epitaxy, growth and adsorbates

O 56.10: Talk

Thursday, March 26, 2009, 17:15–17:30, SCH A316

Kinetic Monte Carlo Simulations of Temperature Programmed Desorption — •Thomas Franz — Faculty of Physics, University of Vienna

We present a simulation of Temperature Programmed Desorption (TPD) experiments using single- and multi-site models on the basis of Density Functional Theory (DFT) calculations. The system under consideration was O/Rh(111), for which adsorption in both fcc and hcp hollow sites was taken into account. The lateral interactions of the adsorbed oxygen atoms were determined by fitting to a set of DFT energies. The calculations of these energies were performed using the Vienna ab-initio simulation package (VASP). Applying Cross Validation, we maximized the predictive power of our parametrization. The calculated desorption spectra were compared with experimental data. We found that for the investigated system the application of a multi-site model is necessary to obtain good agreement with experiment.