Fig. 5
Dynamical reorganization of the TiO4 and TiO6 polyhedra. Time evolution of the average O−Ti−O angle in the (4 × 1) and (2 × 5) surfaces with and without oxygen vacancy. Trajectories are shown during the first 1.0 ps, but qualitatively similar results are obtained for the whole time range considered in the calculation (10 ps). Vertical bars indicate the maximum amplitude of the oscillations during the whole simulation period
