Loading...
research article
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.
Type
research article
Authors
Publication date
1994
Published in
Volume
49
Start page
97
End page
104
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
July 6, 2015
Use this identifier to reference this record