Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

Abstract

First principles calculations of a selected reconstruction on the stoichiometric (110) surface of rutile TiO₂ are reported. 2–8 layer (1 × 2) slabs with reconstructed patterns on one or both faces are computed, allowing direct comparison of energies. The reconstruction features [001] rows of tetrahedrally-coordinated Ti cations in vertically-oriented interstices. A completely reconstructed (1 × 1) surface is just 0.03 ± 0.02 J m⁻² less stable than the usual (1 × 1) bulk termination and may be the corrugated (1 × 1) surface observed during oxidative growth at 700–1000 K. Isolated interstitial rows are also predicted to occur, at a similar energetic cost (0.1 ± 0.1 eV per TiO ₂).