Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424768 | Surface Science | 2009 | 7 Pages |
Abstract
An extensive search for possible structural models of the (2Â ÃÂ 1)-reconstructed rutile TiO2(0Â 1Â 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO2(0Â 0Â 1) surface, we call it the 'brookite (0Â 0Â 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xue-Qing Gong, Navid Khorshidi, Andreas Stierle, Vedran Vonk, Claus Ellinger, Helmut Dosch, Hongzhi Cheng, Annabella Selloni, Yunbin He, Olga Dulub, Ulrike Diebold,