Cluster simulation of bulk properties for stoichiometric and non-stoichiometric rutile

✍ Scribed by Thomas Bredow; Karl Jug

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 491 KB
• Volume: 223
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00408-0

✦ Synopsis

Model clusters are used for the study of geometric, energetic and electronic properties of the titanium dioxide form Wile. The calculations are performed with the semiempirical MO method SINDOl . 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.