Molecular dynamics simulations are carried out on planar and stepped TiO2(110) surfaces. The simulations focus on the development of defects in the initially ordered structure as the temperature increases. For the planar surface, bridging oxygen atoms are found to leave their equilibrium positions and subsequently roam one-dimensional lanes formed by adjacent rows of other bridging oxygen atoms, until they become stuck on a previously fivefold-coordinated titanium atom. For the stepped surface, the first defects to occur correspond to titanium-oxygen bonds breaking near the step edge.
Reprints available from Ulrike Diebold (diebold).
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