### Session X40: Focus Session: Morphology and Evolution at Surfaces: Defects and Transport

8:00 AM–10:12 AM, Friday, March 25, 2005
LACC Room: 408A

Chair: Katsuyo Thornton, University of Michigan

Abstract ID: BAPS.2005.MAR.X40.13

### Abstract: X40.00013 : Ordered Oxygen Vacancy Structure on the Rutile TiO$_2$ (100) Surface

Preview Abstract MathJax On | Off   Abstract

#### Authors:

Oliver Warschkow
(School of Physics, University of Sydney, Australia)

Yingmin Wang
Arun Subramanian
Laurence D. Marks
Mark Asta
(Department of Materials Science and Engineering, Northwestern University, Evanston IL)

Donald E. Ellis
(Department of Physics and Astronomy, Northwestern University, Evanston IL)

We report the structure of a c(2x2) reconstruction of the Rutile TiO$_2$ (100) surface obtained by a combination of transmission electron diffraction (TED), direct methods analysis and density functional calculations. The surface layer is found to be Ti2O3 stoichiometric and characterized by an ordered array oxygen vacancies in the subsurface layer. Annealed under oxygen flow, the structure is metastable but relatively long-lived, suggesting that oxygen uptake from the gas-phase is kinetically hindered. A density functional theory construction of the surface phase diagram supports this interpretation. We compare and contrast our reconstruction with similarly reduced reconstructions reported in the literature for the TiO$_2$ (110) surface.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2005.MAR.X40.13