Lisa,
The number of papers using FEFF to model nanoparticles is in the thousands.
Starting with FEFF8, most XANES features can be reliably modeled.
Look for papers by J.Kas and others from J.Rehr group for details.
Neighboring nanoparticles do not contribute, one reason being that XAS is
Hi Matthew,
Sorry it took a while to answer your questions. No one has used the
XNCD features of FEFF for quite some time, and the example files that
were lying around did not run correctly. However, I have now
reproduced the output from one for the LiIO3 example. Please see the
input below. The
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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
Thanks. So XNCD is an effect of the quadrupole terms?
mam
On 9/11/2013 10:59 AM, Joshua Kas wrote:
Hi Matthew,
Sorry it took a while to answer your questions. No one has used the
XNCD features of FEFF for quite some time, and the example files that
were lying around did not run
