The stress-driven reconstruction of the stoichiometric anatase TiO2(001) surface was investigated using first principles density functional calculations. The occurrence of the reconstruction was rationalized in terms of the relief of the large surface stress present on the unreconstructed surface. The results show that the rows of TiO3 species replace rows of surface bridging oxygens of the surface leading to a relief of the large surface tensile stress present on that surface.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical review letters|
|State||Published - Dec 24 2001|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)