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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 Meyer11Interdisciplinary 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).

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DPG-Physik > DPG-Verhandlungen > 2015 > Berlin