Abstract
Abstract The band structure of TiO 2 , considering both the rutile and anatase polymorphs, has been investigated using a modified semi-empirical INDO method. The calculated structural parameters and the features of the electronic structure are in good agreement with experimental data. The calculated local levels of chlorine and fluorine impurities lie in the upper valence band and in the lower valence band, giving no contribution to the absorption spectra of the rutile crystal. The perfect rutile (001) surface is explored and the adsorption of OH − on the surface is studied; the optimised geometry of the adsorbate and the position of the induced local level in the energy gap due to adsorption are discussed. The present results are compared with available experimental data and ab initio calculations.
Published Version
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