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Semiempirical calculations of TiO 2 (rutile) clusters
Author(s) -
Hagfeldt Anders,
Siegbahn Hans,
Lindquist StenEric,
Lunell Sten
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440408
Subject(s) - cluster (spacecraft) , photoelectric effect , rutile , valence (chemistry) , chemistry , atomic physics , vacancy defect , coordination number , spectral line , relaxation (psychology) , molecular physics , atom (system on chip) , slab , density of states , cluster size , condensed matter physics , electronic structure , materials science , crystallography , computational chemistry , ion , physics , social psychology , psychology , optoelectronics , organic chemistry , astronomy , computer science , embedded system , programming language , geophysics
The densities of states for small (TiO 2 ) 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 TiO 2 (001) surface. O1 s 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 TiO 2 (001) surface contains a substantial relaxation contribution. © 1992 John Wiley & Sons, Inc.
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