期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 180, 期 2, 页码 670-678出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2006.11.028
关键词
Debye function modeling of nano-TiO2; Debye function testing of Rietveld method for nano-TiO2; DFT modeling of Ti vacancies in TiO2
Rietveld refinement of powder X-ray diffraction data for nanocrystalline anatase samples prepared by different sol-gel methods shows that the samples contain high concentrations (<= 20%) of titanium vacancies, the levels of which decrease with increasing crystallite size. Debye function modelling of anatase clusters with different well-defined sizes, shapes and stoichiometries confirmed that the titanium vacancy concentrations obtained from the Rietveld refinements are correct. However, the Debye modelling showed that for nanocrystals smaller than similar to 4 nm, the Rietveld modelling gives artificially high cell parameters. Density function theory calculations show that the titanium vacancies are stable defects when the vacancy sites are charge-balanced by incorporation of protons. (c) 2006 Elsevier Inc. All rights reserved.
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