The influence of local order around the titanium site on Ti 2p X-ray absorption spectra is studied for rutile, anatase and brookite. This is done by a configuration interaction based calculation of Ti L 2,3 X-ray absorption edge shapes, explicitly taking into account the exact first-neighbour surroundings of the cation acting through crystal field splitting and hopping terms. The evolution of the peak splittings and intensities from rutile to anatase is well reproduced for the L 2 edge and can be attributed to the small changes in the cation site symmetry. In contrast the splitting of the second peak of the L 3 edge cannot be attributed to differences in the first coordination shell of the cation between the titanium oxides.
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Crocombette et al. (1994) studied this question.
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