Energy levels of small titanium oxide clusters obtained from SCF calculations
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.