期刊
SURFACE SCIENCE
卷 603, 期 1, 页码 138-144出版社
ELSEVIER
DOI: 10.1016/j.susc.2008.10.034
关键词
Titanium dioxide; Surface reconstruction; Density functional theory; Surface X-ray diffraction; Scanning tunneling microscopy
资金
- Department of Energy, Basic Energy Sciences, Catalysis and Transformation [DE-FG02-05ER15702]
- National Nature Science Foundation of China [20703017]
- [B08021]
An extensive search for possible structural models of the (2 x 1)-reconstructed rutile TiO2(0 1 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(0 0 1) surface, we call it the 'brookite (001)-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. (C) 2008 Elsevier B.V. All rights reserved
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