[Ifeffit] EXAFS Fitting for Ni sorb to bacterial biomass and Mn oxides

[Chris Patridge]

While I don't have much experience with biological samples in exafs, if you need to generate Ni - C paths, use the virtual path function in the new Dartemis which is very easy to use. 

Chris

********************************************
Dr. Christopher Patridge
Assistant Professor of Chemistry
Math and Natural Science Dept
BFAC 009
D'Youville College
320 Porter Ave., Buffalo, NY 14150
716-829-8096

Sent from my iPhone

> On Mar 18, 2014, at 4:13 AM, Sathish Mayanna <satty334 at gmail.com> wrote:
> 
> Dear all
> 
> So far, this forum has been very helpful for me to learn and understand how to fit EXAFS spectra of Mn oxides, thanks everyone for your suggestions.
> 
> Recently, I am working with Ni k-edge EXAFS and I have kind of similar question as Abhijeet Gaur (Ifeffit Digest, Vol 133, Issue 1), in my case, I am trying to fit EXAFS spectra of Ni(II) sorbed to bacterial biomass and Mn oxides (attached).
> 
> I followed the Matt suggestions by replacing Ni in place of Mn after running Atoms (birnessite model) to generate feff.inp.
> 
> I have two questions regarding this:
> 
> 1) Ni(II) can be surface sorbed and or incorporated into Mn oxide structures. But, I cannot generate paths for this particular r-space. What and how can I edit the feff calculations? (attached).
> 
> 2) Ni(II) sorp to bacterial biomass via some organic ligands (humic or carboxylic acids): The first shell mainly associates with Ni-O distances, there might be also Ni-C distances in later shells. I am wondering, how can I input the C in atoms or feff calculations?
> 
> I would be happy to receive your comments.
> 
> Regards
> Sathish 
> 
> <Ni sorption.prj>
> <Ni sorption_Artemis.fpj>
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