[Ifeffit] Re: XAFS Analysis using Ifeffit

Wed Aug 2 05:16:25 CDT 2006

Since only my zip files (spectra and articles) have appeared on the 
Ifeffit Mailinig list,
here is once again the accompanying text:

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

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