CLUSTER SIMULATION OF BULK PROPERTIES FOR STOICHIOMETRIC AND NONSTOICHIOMETRIC RUTILE

Authors
BREDOW T JUG K
Citation
T. Bredow et K. Jug, CLUSTER SIMULATION OF BULK PROPERTIES FOR STOICHIOMETRIC AND NONSTOICHIOMETRIC RUTILE, Chemical physics letters, 223(1-2), 1994, pp. 89-94
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
223
Issue
1-2
Year of publication
1994
Pages
89 - 94
Database
ISI
SICI code
0009-2614(1994)223:1-2<89:CSOBPF>2.0.ZU;2-I
Abstract
Model clusters are used for the study of geometric, energetic and elec tronic properties of the titanium dioxide form rutile. The calculation s are performed with the semi-empirical MO method SINDO1. A systematic increase of the model clusters is presented with an extrapolation to bulk data. The influence of oxygen defects at the (110) surface on the electronic structure is investigated.