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

Author

Hagfeldt, A., Lunell, S., and Siegbahn, H. O. G.

Subjects
density state MO titanium oxide cluster, HOMO LUMO titanium oxide cluster, energy level titanium oxide cluster SCF, valence level gap titanium oxide cluster
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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