We present a study of the optical, electronic, and structural properties of TiO anatase-structured nanoparticles upon adsorption of SO groups, which are always present on the surface of the particles during the sulfate manufacturing method. Structural and electronic properties were studied using the density functional theory method (DFT), and optical properties were obtained by time-dependent DFT. It was found that SO groups alter both the geometric and electronic structure of TiO nanoparticles and change the photoabsorption characteristics. In particular, we find that η-O type O-O moieties are formed due to the adsorption of 3 and 4SO groups.
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