[Ifeffit] Fitting sorption EXAFS data in Artemis

[Alexey Boubnov]

Dear Gemma,

you indeed want a feff-input with a central Co on/in a kaolinite matrix.
You should define the location of the Co ion - the simplest assumptions
would be substitution of an Al or Si.

Import the cif and run ATOMS to create the kaolinite structure. Then
replace either Al or Si with Co (index 0) in the atom list and change the
atom with index 0 to Co with its atomic number. Then run FEFF and do the
fitting!

Before running FEFF, control the atoms list and visualise your structure in
a molecular program (e.g. Mercury) to make sure that the structure is as
you wanted - Artemis sometimes builds the structures incorrectly. To export
an atom list in .xyz format, Theory --> FEFF --> write special output -->
xyz, save the list as a .xyz text file and open it in e.g. Mercury. If you
get errors, try another cif file of kaolinite.

All the best!
Alexey

2017-02-08 12:18 GMT+01:00 Gemma Woodward [ee11glw] <ee11glw at leeds.ac.uk>:

> Hi all
>
> I have EXAFS data for Co sorbed to kaolinite and want to fit this using
> artemis. I have a kaolinite cif file but am unsure where to go from here to
> include the Co so I get Co-Al/Si pathways. In the atoms window do I add a
> Co into the table at the bottom and make it the core atom?
>
> Thanks
>
> Gemma Woodward
>
> PhD Student
> Cohen Geochemistry
> Earth Surface Science Institute
> School of Earth and Environment
> University of Leeds
> Leeds LS2 9JT
>
> Telephone: +44 (0)113 34 33647
> Twitter: @glw_93
> Website: http://www.see.leeds.ac.uk/people/g.woodward
>
>
>
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