Nano Archive

Structure and chemical bonding in Zr-doped anatase TiO2 nanocrystals

Lippens, P. E. and Chadwick, A. V. and Weibel, A. and Bouchet, R. and Knauth, P. (2008) Structure and chemical bonding in Zr-doped anatase TiO2 nanocrystals. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (1). pp. 43-47.

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Zirconium-doped anatase TiO2 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.

Item Type:Article
Subjects:Physical Science > Nanophysics
Material Science > Nanostructured materials
ID Code:5987
Deposited By:IoN
Deposited On:06 Aug 2009 10:07
Last Modified:06 Aug 2009 10:07

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