Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 5: Adsorption on semiconductors, oxides and insulators I
O 5.5: Vortrag
Montag, 26. März 2012, 11:30–11:45, MA 042
Adsorption and laserinduced desorption of CO on a rutile(110)-surface — •Hendrik Spieker and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky Universität, PO Box 2503, 26111 Oldenburg
The CO/TiO2-system – being a model system for surface chemistry – is experimentally as well as theoretically of very high interest. To understand and compute the interaction of a CO molecule with titanium dioxide a Ti9O18Mg714+-cluster, which is embedded within a finite point charge field, is used to approximate the rutile(110)-surface. [1] Thus, we are now able to calculate the first two-dimensional potential energy surfaces representing the ground state and the first excited state of the CO molecule on MP2-level which are corrected for the basis set superposition error. Applying wave packet propagation methods to these potential surfaces yields a quantum state resolved description of laserinduced desorption of CO from the rutile(110)-surface and reveals a completely new, mixed desorption mechanism. Dependent on the angle between the surface normal and the CO bond axis, a transition from a MGR- to an Antoniewicz-like desorption can be observed. In addition, a negative correlation between the rotational and translational degrees of freedom of the CO molecule was found. Finally, this leads to a desorption probability of the CO molecule in accordance with the expected value for metal oxides like TiO2.
[1] M. Mehring, T. Klüner, Chem. Phys. Lett. 513, 212 (2011).