Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The energy levels of small titanium oxide clusters [(TiO2)2, and (TiO2H)3, and (TiO2H)2] have been calculated using ab initio SCF methods. Both crystal and relaxed geometries have been considered. Systematic changes in the valencelevel 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. © 1994 John Wiley & Sons, Inc.
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