Molecular dynamics simulations were carried out on planar and stepped TiO2 (110) surfaces. The simulations focused on the development of defects in the initially ordered structure as the temperature increased. For the planar surface, bridging O atoms were found to leave their equilibrium positions and subsequently wandered the 1-dimensional lanes formed by adjacent rows of other bridging O atoms, until they become stuck on a previously fivefold-coordinated Ti atom. For the stepped surface, the first defects to occur corresponded to Ti-O bonds breaking near to the step edge.

Dynamics of the TiO2 (110) Surface and Step - Onset of Defects in the Ordered Structure. Kuyanov, I.A., Lacks, D.J., Diebold, U.: Physical Review B, 2003, 68[23], 233404