Water adsorption on SrTiO 3 (001): II. Water, water, everywhere

The role of water adsorption on Ti-rich SrTiO3(001) surface reconstructions is studied. Density functional calculations with hybrid functionals of numerous adsorption configurations indicate that the relative stability of the different reconstructions is strongly altered by the addition of water, with all the reconstructions having comparable energy for half-monolayer coverage, most with a fair degree of hydrogen bonding. This strongly suggests that which reconstruction is observed depends upon a competition between the kinetics of ordering and dehydration. X-ray photoelectron spectra are consistent with the theoretical predictions for the dehydration of the 2×1 and c(4×2) reconstructions.