[Ifeffit] Ca EXAFS with Ge220 or InSb111

Hello. After having some troubles recording a good EXAFS spectrum with some old InSb111 crystals I started wondering if it might be better to use Ge220 instead. Anybody have some experience with that? Lisa ___ Ifeffit mailing list

Re: [Ifeffit] Ca EXAFS with Ge220 or InSb111 (Lisa Bovenkamp)

Hello. No, the resolution is fine. I can do XANES fine with InSb111. We use those for years. Just had problems with EXAFS because for this long range the flux has to be more stable from the crystals. Lisa ___ Ifeffit mailing list

Re: [Ifeffit] energy resolution

Hello all. I am getting confused with different comments how to determine the energy resolution of an XAS beamline. I think using peak fitting to determine the line width is a reasonable method. The basis of a XAS peak is the Voigt profile (a combination of a Lorenzian and Gaussian) The width

[Ifeffit] EXAFS simulations - peak too high

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

Re: [Ifeffit] EXAFS simulations - peak too high

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.

[Ifeffit] Using radius in FEFF to determine nanoparticles

Hey all, I started working on modelling nanoparticles with FEFF. 1. Anybody have some useful links about this subject? 2. In 2 reports people were using the radius (i.e. number of atoms used in the calculations) as a measure for the size of the nanoparticles. Further they were discussing the

[Ifeffit] Peakfit tool - determination of width

Hey Bruce, I was wondering how the width in the peak fitting tool of Athena is connected to the real data. What I mean is: A gaussian peak with a width of 1 (eV ?) seems to have a FWHM of 2 eV. Is it possible that you mean with the Gaussians (...) are unit normlized (...) the width is actually

[Ifeffit] Look for paper about WL

Dear all, I need reference (paper) to say that WL refers to anti-bonding orbitals and in the same context that pre-edge refers to bonding orbitals. Is there any paper that can help me? Thanks, Lisa ___ Ifeffit mailing list

Re: [Ifeffit] more bugs in atoms?

Hi George, I cannot understand how you got this atoms.inp file where the core is stated to be Co1 and there is only Fe. So, I cannot confirm the crystal structure from a database. My problem is solved. I understood that the ATOMS program implemented in Arthemis and ATOMS 2.5 have some bugs

Re: [Ifeffit] more bugs in atoms?

Hi George, thanks for responding. I sure imported the same structural information into atoms and the crystal structure program. Lisa Hi Lisa, I'm not very familiar with PbSO4, so I'm not sure if I can help, but your email immediately brought some questions to mind. First, did you

[Ifeffit] Linear Combination Fitting - More Questions

Hi everyone, I just learned that before Athena there was no such program to check on all combinations, so it was not that confusing - or just more work? I think this feature of Athena is very good tool, but when I really do not know what is in my sample how can it help? I try to answer it