Abstract

The energy levels of (TiO2)2, (TiO2)3, and (TiO2H)2 clusters were calcd. using ab initio SCF methods considering both crystal and relaxed geometries. Systematic changes in the valence-level resulting from geometry relaxation are found, which may be related to band-gap changes exptl. obsd. for small Ti oxide particles. A Ti-OH local surface state is well described within a limited cluster model.

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