Thanks a lot!
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<https://twitter.com/glw_93>
Website: http://www.see.leeds.ac.uk/people/g.woodward
From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of
Alexey Boubnov
Sent: 08 February 2017 12:49
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Fitting sorption EXAFS data in Artemis
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]
<ee11...@leeds.ac.uk<mailto:ee11...@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<tel:%2B44%20%280%29113%2034%2033647>
Twitter: @glw_93
Website: http://www.see.leeds.ac.uk/people/g.woodward
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