Water adsorption on SrTiO3(001): I. Experimental and simulated STM

► High-bias STM images of SrTiO3(001) reconstructions were simulated via DFT. ► Presently accepted 2 × 1 dry model is known to have a very high energy. ► A hydrated 2 × 1 model is more consistent with experimental STM than dry structure. ► A partially hydrated 2 × 1 is proposed as the structure of a c(4 × 4) reconstruction. ► This c(4 × 4) model agrees very well with experimental STM images.