Dresden 2006 – wissenschaftliches Programm
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O: Oberflächenphysik
O 24: Adsorption III
O 24.1: Vortrag
Dienstag, 28. März 2006, 15:45–16:00, TRE Phys
Adsorption of Molecular Oxygen on Metal Surfaces — •Christian Mosch and Axel Groß — University of Ulm, Albert-Einstein-Allee 11, D-89069 Ulm
The dissociation barrier of O2 on the aluminum (111) surface has been of large intrest in the past years since the theoretical description within density functional theory (DFT) using the generalized gradient approximation (GGA) failed to reproduce the barrier that is found in experiments. Recently a dynamical description of this process assuming that the oxygen molecule does not adiabatically switch to a singlet state near the surface but stays in its gas phase triplet state has provided an explanation for this problem [1].
We investigate the problem from another point of view. We systematically study the adsorption process of O2 on Al (111) in detail using both a planewave based slab approach within the GGA approximation as well as a gaussian based cluster method going beyond the local DFT approximations, thus elucidating the dependence of the theoretical results on the treatment of the electronic correlation. In addition, we will also address the adsorption of O2 on Pt/Ru overlayer structures.
[1] J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Dissociation of O2 at Al(111): The role of spin selection rules. Phys. Rev. Lett. 94, 036104 (2005)