Structure and chemical bonding in Zr-doped anatase TiO2 nanocrystals

Lippens, Pierre-Emmanuel and Chadwick, Alan 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. ISSN 1932-7447 . (doi: ) (Full text available)

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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: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Alan Chadwick
Date Deposited: 15 Apr 2009 10:43 UTC
Last Modified: 14 May 2014 11:04 UTC
Resource URI: (The current URI for this page, for reference purposes)
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