Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Oxides and insulators: Adsorption I
O 8.3: Vortrag
Montag, 14. März 2011, 11:45–12:00, WIL C307
Laser induced desorption of CO from rutile(110) — •Matthias Mehring and Thorsten Klüner — Theoretische Chemie, Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg
Titania plays an important role in materials science. It serves as heterogenous catalyst, photocatalyst, white pigment or corrosion protective coating. Photodesorption can be described as a prototype of a huge group of non-adiabatic surface reactions like simple rotational and vibrational excitations of small molecules or photodiffusion. These reactions serve as a basis for photon driven molecular switches or molecular rotors. The present study provides an insight into the adsorption and desorption processes of carbon monoxide on a rutile surface. Using the embedded cluster approach, we employed a relaxed Ti9O18Mg714+ cluster surrounded by 4421 point charges. Within this model we are able to calculate multi-dimensional PESs of both electronic ground state and necessary 5σ → 2π* electronically excited state(s) on MP2 and CASPT2 level, respectively. Quantum dynamical studies using the ab initio PES allow a detailed microscopic understanding of processes involved in the laserinduced desorption process. First 2D quantum dynamical studies regarding desorption coordinate Z and polar angle θ show interesting results with respect to the polar angle and the eigenstate of adsorbed CO molecule.