Re: XAFS Analysis using Ifeffit
Hi Matt,
Personally, I'd like to see more data with clear MEE to play with, and would like to model these better than with an ad hoc arc-tanget. I'd also like to see a real case where including MEE transitions gave different structural results than an analysis that did not include them. Any takers?
I've chosen three real chemical problems from our work where multielectron excitations had to be taken into account in order to obtain structural information. I'm sending you original data together with our articles: - cetyl-trimethylammonium bromide (CTAB) adsorbed on carbon black with very weak structural signal (Br_CTAB.nor, Br-O bond). Spectrum of aqueous solution of KBr (Br_sol.nor) helped to separate atomic and structural features. Article: Kodre, A., Padeznik Gomilsek, J., Arcon, I., Preseren, R., Separation of weak EXAFS signal from atomic background in Br and Rb samples. J. synchrotron radiat., 1999, vol. 6, 306-307. - iodine in electrolyte, again weak EXAFS signal (I_MPE.mue, I-I bond). Due to simplicity of EXAFS signal we used shorter k-range to avoid distortion from MPE. Article: Padeznik Gomilsek, J., Arcon, I., Kodre, A. Atomic effects in EXAFS structural analysis of redox I[sup]-/I[sup]-[sub]3 solid state electrolites. Acta chim. slov.. 2006, 53, 18-22. Available online: http://acta.chem-soc.si/issues.html - CeO2 thin films annealed in air (Ce_air.mue) or Ar (Ce_Ar.mue). I'm sending a spectrum of CeO2 powder as well (CeO2.mue). As in some other lanthanides, MPE signal is very strong and affects structural analysis even in case of CeO2 powder. We subtracted (valence dependent) MPE estimate prior to EXAFS analysis. In this case MPE resonances are more important than arc-tanget. Article: Padeznik Gomilsek, J., Kodre, A., Bukovec, N., Kozjek-Skofic, I. Atomic effects in EXAFS structural analysis of mixed Ce oxide thin films. Acta chim. slov., 2004, 51, 23-32. Available online: http://acta.chem-soc.si/issues.html Best regards, Jana
Dear Jana, (and Alojz and Iztok), Thanks! I think that will help me a lot! I've looked at all of these, but it may take me some time to comprehend it all. The MPE in the CeO2 data looks quite a bit like features I've seen in other rare-earth oxides. I thought that this sharp feature wouldn't really damaging the EXAFS determination of the RE-O distance/coordination number, but it's certainly better to (try to?) model them than do nothing. I'm still confused about the right way to handle these in practice. It seems that a choice of "arc-tangent", "lorenztian", or "mimic the shape of the main edge" should work for most cases -- do you agree? It also seems there ought to be a reasonable way for the algorithm to pick which of these lineshapes to use. Anyway, thanks again!! --Matt
participants (2)
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jana padeznik
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Matt Newville