Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 65: Oxides and Insulators

O 65.10: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

Using CO as a probe molecule for exploring rutile TiO₂ surface structures — •Hannah Schlott¹, Maria Buchholz², Fabian Bebensee², Christof Wöll², and Bernd Meyer¹ — ¹Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg — ²Institut für Funktionelle Grenzflächen (IFG),Karlsruher Institut für Technolgie (KIT)

Using density-functional theory (DFT) we investigated the adsorption of CO molecules on various structural models of the reconstructed rutile TiO₂(011) surface. While the adsorption of CO on rutile TiO₂(110), the most thoroughly studied oxide surface in surface science, is well understood [1,2], the situation is less clear for the reconstructed TiO₂(011) surface. Thermal treatment and infrared spectroscopy indicate a similar stability of the CO molecules as on TiO₂(110), albeit with the molecules lying flat on the surface. In the DFT calculations, however, we find for the recently proposed structural models of the reconstructed TiO₂(011) surface only adsorption sites either with horizontal CO orientation and lower binding energy or with similar binding energy as on TiO₂(110) and vertical CO orientation. Implications of this observation will be discussed.

[1] P.M. Kowalski, B. Meyer, D. Marx, Phys. Rev. B 79, 115410 (2009).
[2] M. Kunat, F. Traeger, D. Silber, H. Qiu, Y. Wang, A.C. van Veen, Ch. Wöll, P.M. Kowalski, B. Meyer, C. Hättig, D. Marx, J. Chem. Phys. 130, 144703 (2009).