ENERGY-LEVELS OF SMALL TITANIUM-OXIDE CLUSTERS OBTAINED FROM SCF CALCULATIONS

The energy levels of small titanium oxide clusters [(TiO2)(2), (TiO2)(3), and (TiO2H)(2)] have been calculated using ab initio SCF methods. Both crystal and relaxed geometries have been considered. Systematic changes in the valence-level structure resulting from geometry relaxation are found, which may be related to band-gap changes experimentally observed for small titanium oxide particles. In addition, a Ti-OH local surface state is found to be well described within a limited cluster model. (C) 1994 John Wiley & Sons, Inc.