Abstract
Theoretical computations of the X-ray absorption spectra of the crystalline forms of TiO2, rutile and anatase, have been carried out in order to analyze the influence of multiple scattering contributions to the absorption coefficient. The cluster size used in the computations after making a detailed study of shell contributions, has been 75 atoms for rutile and 63 for anatase. This work has been envisaged as a suitable starting point to the analysis of experimental data for the more complicated TiO2 amorphous systems involved in catalytic processes.
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Bohr, F., Ruiz-López, M.F. & Muñoz-Páez, A. A multiple-scattering approach to the study of X-ray absorption spectra of anatase and rutile. Catal Lett 20, 59–71 (1993). https://doi.org/10.1007/BF00772597
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DOI: https://doi.org/10.1007/BF00772597