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

Website: http://www.see.leeds.ac.uk/people/g.woodward

From: Ifeffit [mailto:ifeffit-bounces@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] <ee11glw@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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