First-principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO2 were reported. 2-8 layer (1x2) slabs with reconstructed patterns on one or both faces were computed, allowing direct comparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1x1) surface was just 0.03J/m2 less stable than the usual (1x1) bulk termination and may be the corrugated (1x1) surface observed during oxidative growth at 700-1000K. Isolated interstitial rows were also predicted to occur, at a similar energetic cost (0.1eV per TiO2).

Energetically Accessible Reconstructions along Interstitial Rows on the Rutile (110) Surface. Elliott, S.D., Bates, S.P.: Physical Chemistry Chemical Physics, 2001, 3[11], 1954-7