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Local Atomic and Electronic Structure in Nanocrystalline Sn‐Doped Anatase TiO 2
Author(s) -
Weibel A.,
Bouchet R.,
Savin S. L. P.,
Chadwick A. V.,
Lippens P. E.,
Womes M.,
Knauth P.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600370
Subject(s) - nanocrystalline material , anatase , extended x ray absorption fine structure , doping , materials science , density functional theory , electronic structure , band gap , ab initio , bond length , tin , chemical physics , ab initio quantum chemistry methods , crystallography , absorption spectroscopy , chemistry , nanotechnology , computational chemistry , crystal structure , molecule , metallurgy , photocatalysis , optoelectronics , biochemistry , physics , organic chemistry , catalysis , quantum mechanics
Tin‐doped anatase TiO 2 nanopowders and nanoceramics with particle sizes between 12 and 30 nm are investigated by X‐ray absorption fine‐structure (EXAFS) and Mössbauer spectroscopies. Furthermore, ab initio calculations based on the density functional theory are performed to analyze changes in the electronic structure due to Sn doping. The three approaches consistently show that Sn 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 of defect states or bandgap changes with Sn doping.