Modelling STM images of TiO2(1Â 1Â 0) from first-principles: Defects, water adsorption and dissociation products

Simulated Tersoff-Hamann STM images (1.5 V) for optimized rutile TiO2(1 1 0) in the presence of one oxygen vacancy, one unpaired hydroxyl, one molecularly adsorbed water molecule, its pseudo-dissociated state and final dissociation product. In agreement with the experiment oxygen vacancies appear as smaller protrusions than unpaired and paired hydroxyl groups, respectively.