Semiempirical calculations of TiO2 (rutile) clusters

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Abstract
The densities of states for small (TiO2)x‐clusters, x = 1, 3, 6, 9, and 14, have been calculated by means of the INDO method. The shape of the valence bands' density of states (DOS) are discussed in terms of the distribution of coordination numbers. A one‐slab cluster with uniform distribution of the coordination numbers was used to compare our calculations with experimental spectra. The photoelectric DOS and DOS for a cluster with an oxygen vacancy are in very good agreement with experimental findings for the TiO2 (001) surface. O1s core level shifts between a surfacelike and a bulklike oxygen atom have been estimated. It is concluded that the observed surface–bulk shift for the TiO2 (001) surface contains a substantial relaxation contribution. © 1992 John Wiley & Sons, Inc.