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Structure and Chemical Bonding in Zr-Doped Anatase TiO2 Nanocrystals

Lippens, P. E. and Chadwick, A. V. and Weibel, Alicia and Bouchet, Renaud and Knauth, Philippe Structure and Chemical Bonding in Zr-Doped Anatase TiO2 Nanocrystals. (2007) Journal of Physical Chemistry C, vol. 112 (n° 1). pp. 43-47. ISSN 1932-7447

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Official URL: http://dx.doi.org/10.1021/jp075898u

Abstract

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
Additional Information:Thanks to American Chemical Society editor. The definitive version is available at http://pubs.acs.org The original PDF of the article can be found at Journal of Physical Chemistry C website : http://pubs.acs.org/journal/jpccck
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Université de Provence - Aix-Marseille I (FRANCE)
Other partners > Université de Montpellier 2 (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > University of Kent (UNITED KINGDOM)
Laboratory name:
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Deposited By: Celine Cabaup
Deposited On:18 Jun 2009 08:02

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