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Figure 6
Evolution of the pre-edge of r-TiO2 upon formation of VO 2+ at the Ti K-edge. The spectra are calculated for a Ti atom in the bulk structure supercell (black curve), with VO 2+ at the apical (blue curve) or the equatorial position (red curve). The calculations are without polarization of the X-ray field (angular average). A linear combination of the apical and equatorial Ovac spectra gives a spectrum representative of the titanium atoms surrounding the Ovac (green curve). Experimental data from r-TiO2 nanoparticles are reproduced from Finkelstein et al. (2002BB23) (blue circles). The spectral trace 100 ps after the excitation of r-TiO2 (black line with circle markers) is reproduced from Budarz et al. (2017BB12). The horizontal dashed line represents the zero signal level of the X-ray absorption transient.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 27| Part 2| March 2020| Pages 425-435
https://doi.org/10.1107/S160057752000051X
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