Dresden 2014 – scientific programme

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O: Fachverband Oberflächenphysik

O 58: Oxide and Insulator Surfaces II

O 58.4: Talk

Wednesday, April 2, 2014, 16:45–17:00, PHY C 213

Three-dimensional study of the photodesorption of CO on rutile(110) — •Hendrik Spieker and Thorsten Klüner — Theoretical Chemistry, Carl von Ossietzky Universität Oldenburg, PO Box 2503, 26111 Oldenburg

Due to its high photocatalytic activity, titanium dioxide is already of interest for a manifold of applications. However, the fundamental mechanisms of the underlying surface photochemistry are not yet completely understood. In this study, the desorption of CO on rutile(100) is studied in terms of a model system. Making use of an embedded cluster approach to simulate the rutile(110)-surface, BSSE-corrected three-dimensional potential energy surfaces for the ground state and relevant excited states of the CO molecule are calculated on a post Hartree-Fock level of theory. The latter serve as potentials for three-dimensional quantum dynamical studies, which unveil a quantum state resolved and up to this point completely unknown desorption mechanism for the CO molecule in consequence of a vertical laser excitation.