[Ifeffit] EXAFS simulations - peak too high

Anatoly I Frenkel afrenke2 at yu.edu
Mon Feb 3 12:37:18 CST 2014

You are probably trying to investigate the staple motif? People from Dalhouse University, Peng Zhang and others used FEFFIT for this purpose and analyzed Au-S and Au-Au contributions in such situations.
Their papers explain the way FEFF modeling was done.

From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Lisa Bovenkamp [lbovenkamp at lsu.edu]
Sent: Monday, February 03, 2014 1:27 PM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] EXAFS simulations - peak too high


I am running some EXAFS simulations Au L3 on Au clusters with SR coating.
In the outer shell Au sits between 2 S atoms. 4 Au atoms are in the neighborhood
up to 3.5 Angström.
Expecting two peaks in the chi(R) - one for Au-S and one for Au-Au (here
it can be several little ones) I find that for 1 out of 5 sites the Au-Au
peak is way too high.
Is something in the FEFF code weighing an Au-Au path for this site
too much? Does anyone have some ideas on that?


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