[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.



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
Switzerland

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

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