Re: [Ifeffit] EXAFS simulations - peak too high

2014-02-03 Thread Matt Newville
Lisa, On Mon, Feb 3, 2014 at 12:27 PM, Lisa Bovenkamp wrote: > Hello. > > 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) - o

Re: [Ifeffit] EXAFS simulations - peak too high

2014-02-03 Thread Scott Calvin
Hi Lisa, On Feb 3, 2014, at 4:24 PM, Lisa Bovenkamp wrote: > > Dear Scott, > That was the answer I was looking for. > I believe the paths are reinforcing each other. > This is now obvious from the Im chi(R). > Thanks for the presentation of yours. > > Now one question remains: > Do I discard/

Re: [Ifeffit] EXAFS simulations - peak too high

2014-02-03 Thread Lisa Bovenkamp
Dear Anatoly. Yes, I know that paper. In order to expand that study from pure gold to bimetallic clusters I want to be sure and repeat the results that this group found. Thanks for mentioning it. Dear Scott, That was the answer I was looking for. I believe the paths are reinforcing each other.

Re: [Ifeffit] EXAFS simulations - peak too high

2014-02-03 Thread Anatoly I Frenkel
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. Anatoly

[Ifeffit] EXAFS simulations - peak too high

2014-02-03 Thread Lisa Bovenkamp
Hello. 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 tha

Re: [Ifeffit] How can I fit the results obtained from FEFF9 to the experimental data using the ARTEMIS.

2014-02-03 Thread Matt Newville
Hi Abhijeet, On Mon, Feb 3, 2014 at 1:33 AM, Abhijeet Gaur wrote: > Hi, > > I have started using FEFF9 recently. I am using it to generate > theoretical model for some copper compounds and complexes. As you have > mentioned in one of research article' Nuclear Instruments and Methods in > P