Carboxylic species adsorption on TiO₂ nanoparticles

We present the results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylic moieties, namely, benzoic and bi-isonicotinic acids and tris-(2,2'-dcbipyridine) Fe (II) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the s-0.8ptpd-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. The work has been fulfilled within the framework of the bilateral research cooperation between the Netherlands and the Russian Federation according to a grant of the Netherlands Organization for Scientific Research. This work was supported as well by the Russian Foundation for Basic Research (project N 03-07-90197). PACS: 68.43.Bc, 61.46.Df, 82.65.+r