[Ifeffit] EXAFS analysis of a sample having two metal centres with different coordination geometry

[Abhijeet Gaur]

Hi all,
          I am doing EXAFS analysis of a sample having two metal centres
with different coordination geometry. In my sample two  (Cu) metal centres
are present and these metal centres are surrounded by
different ligands (atoms) in different coordination geometry.
          As I understand the EXAFS data of such sample will have
contributions from both the metal centres. So, in order to analyse the EXAFS
data, I have generated theoretical model (using Artemis) for both the metal
centres. Then, I have fitted these theoretical models to the experimetal
data.
         But, I have some questions regarding this type of analysis as I am
not sure whether I going in right direction or not:
1. I have to fit these theoretical models one by one or simultaneously to
the experimetal data.
2. How can I confirm that whether the EXAFS data of the sample has
contributions from both the metal centres.
3. If one of the model does not fit well to the exp data, does this mean
that the corresponding metal centre is not present or the metal centre is
present but not contributing.
4. Is it possible to calculate the percentage of contributions from
different metal centres to the experimetal data.

 If someone can suggest some available literature on this problem, it will
be really helpful to me.

With thanks
Abhijeet Gaur
Research Scholar
School of Studies in Physics
Vikram University, Ujjain, India
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