Molecular dynamics investigation of water adsorption on rutile surfaces

Born–Oppenheimer molecular dynamics (MD) simulations were performed in the framework of the semi-empirical molecular orbital method MSINDO to study water adsorption on rutile surfaces. Monolayer and doublelayer water coverage was considered on the rutile (1 1 0) and (1 0 0) surfaces and the adsorbate structures were determined. Vibrational density of states of hydrogen atoms were calculated by constant temperature MD simulations at 100 K. These were used to interpret the experimental vibrational spectrum by assigning all peaks to the particular types of hydrogen atoms.