[Ifeffit] Exploring XANES data for getting EXAFS results

Robert Gordon ragordon at alumni.sfu.ca
Fri Jan 16 14:34:05 CST 2015


There is also Smolentsev and Soldatov's work using FitIT as well as 
FDMNES and FEFF

G. Smolentsev and A.V. Soldatov "FitIt: new software to extract 
structural information on the basis of XANES fitting 
<http://dx.doi.org/10.1016/j.commatsci.2006.08.007>" Comp. Matter. 
Science 39 (2007) 569.

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.144106

http://www.nano.sfedu.ru/fitit.html

Though I haven't tried it myself, Grigory did give an interesting talk 
on to the APS XAFS
community some years ago.


On 1/16/2015 9:53 AM, Matt Newville wrote:
>
>
> On Fri, Jan 16, 2015 at 9:21 AM, Marcelo Alves <mealves at gmail.com 
> <mailto:mealves at gmail.com>> wrote:
>
>     Hi all,
>
>     I wonder if it is possible from XANES unusual data treatment to
>     get information such as number and distances of neigbhors in the
>     first and second shells.
>
>
> There is an old-ish (like, from the 1950's I think) and fairly 
> heuristic rule that the XANES edge energy shifts scale as 1/R^2 for 
> the nearest neighbor.    I think that Grant Bunker has a nice set of 
> slides showing this, somewhere on the web.  For example, I think this 
> explains well slight energy shifts in the peak energy of the sulfate 
> resonance.     My recollection is that it works pretty well for many 
> well-constrained set of spectra, but isn't quite as quantitative and 
> readily applicable to unknown systems as one might hope.
>
> It's also sort of related to the idea of bond-valence that, for a 
> given class of systems (say, oxides of a particular metal), R, N, and 
> formal valence state are not independent quantities.
>
> --Matt
>
>
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-- 
Dr. Robert Gordon
Staff Scientist, CLS at APS
APS Sector 20 (CLS/XSD)
9700 S. Cass Ave. 435E
Argonne, IL USA  60430
ph/fx 630-252-0581/0580

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