Quantum-chemical study of the interface formed by carboxylated species and TiO2 nanoparticles. 2. Carboxylic species adsorption

The current paper continues the presentation of results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylated moieties, namely, benzoic and bi-isonicotinic acids and tris-(2,2'-debipyridine) Fe(H) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the spd-basis using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the geometry optimization of the adsorbed molecules on the surface as well as to the adsorption mechanism and the energy of adsorption.