[Ifeffit] building feff input file; position of absorbing atom(s)

Dreher Marian Marian.Dreher at psi.ch
Wed Oct 12 07:40:34 CDT 2011

Dear Feff community,

I have a question concerning the position of the absorbing atom when
creating a feff input file.

I am trying to calculate the EXAFS for a disk-like Ru nanoparticle that
I "built" from literature data using the program Diamond. The particle
has 3 atomic layers, looks somewhat half-pyramidal and consists of about
80 atoms. I then exported the atom positions and used them as an input
for feff.
Since my cluster is far from being a bulk structure, the spectrum I get
strongly depends on where I place my absorbing atom.
In this cluster the atoms can be grouped by common coordination number.
Do I have to manually calculate the EXAFS for every single group and
then calculate the mean spectrum weighted with the degeneracy of each
group or is there a smarter way to do that?

Many thanks,


Marian Dreher, Dipl. Chem.
PhD Student, Catalytic Process Engineering Group

Paul Scherrer Institut
General Energy Research (ENE)
Laboratory for Bioenergy and Catalysis
Office: OVGA/115
CH-5232 Villigen PSI

Phone: +41 (0)56 310 2937
email:  marian.dreher at psi.ch

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