Structure and Chemical Bonding in Zr-Doped Anatase TiO2 Nanocrystals

Zirconium-doped anatase TiO 2 nanopowders and nanoceramics with particle sizes between 12 and 30 nm were investigated by EXAFS spectroscopy. Furthermore, ab initio calculations based on density functional theory were performed to analyze changes in the electronic structure due to Zr doping. Zr is dissolved on substitutional bulk sites with a slight increase of the bond lengths of the inner coordination shells. The Debye−Waller factors show that the nanocrystallites are highly ordered. There is no indication for defect states or band gap changes with Zr doping.