Figure 5.

Results from MD simulations of bulk H₂O coverage on the four studied SrTiO₃ terminations (from top down): planar SrO termination, planar TiO₂ termination, RT13 and stepped TiO₂-terminated (001) surface. For each surface, we present a snapshot of the equilibrated structure, the vertical density profile and the histogram of lateral positions for selected peaks in the hydration structure. In the vertical density profiles, the dashed vertical lines denote the first hydration layer. In the lateral position histograms, the surface cation positions areschematically marked by yellow circles and the surface anion positions by red ones. For the stepped surface, we also show position histograms in the xz-plane. The dashed squares denote simulation cell boundaries. (Online version in colour.)