Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 97: Heterogeneous catalysis II
O 97.2: Vortrag
Freitag, 18. März 2011, 11:30–11:45, PHY C213
charge localization dynamics induced by oxygen vacancies on the TiO2(110) Surface — •matteo farnesi camellone1, piotr m. kowalski2, and dominik marx1 — 1lehrstuhl für theoretische chemie, ruhr universität bochum, 44780 bochum, germany — 2helmholtz centre potsdam, telegrafenberg, 14473 potsdam, germany
The dynamics of an F center created by an oxygen vacancy on the TiO2(110) rutile surface has been investigated using ab initio molecular dynamics (1). These simulations uncover a truly complex, time-dependent behavior of fluctuating electron localization topologies in the vicinity of the oxygen vacancy. Although the two excess electrons are found to populate preferentially the second subsurface layer, they occasionally visit surface sites and also the third subsurface layer. This dynamical behavior of the excess charge explains hitherto conflicting interpretations of both theoretical findings and experimental data.
(1) Phys. Rev. Lett. 105, 146405 (2010)