[Ifeffit] Using radius in FEFF to determine nanoparticles

[Lisa Bovenkamp]

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 absence of features due to the
size.
This strikes me odd. I thought that for 
a) a small SCF radius the feff code might not converge (which cannot give good results),
b) when the FMS radius is small - and there are not many scatterers included - 
the resolution of the calculated XANES spectrum is "bad" and features are broad.
I think that has nothing to do with the nanoparticles
c) a correct real space feff table of xyz coordinates should include more than just one 
nanoparticle since the neighboring particles do have an effect on each other - or am I wrong?

Thanks.
Lisa