[Ifeffit] surface EXAFS

Kelly, Shelly D. SKelly at anl.gov
Thu Jul 21 11:18:15 CDT 2005

Hi Matt,

I should have given these details right away.  My trick is to
parameterize the feff paths in terms of an x, y, z coordinate for the
atom on the surface.  Then I refine three different polarization
dependent data sets to find the best x, y, and z position of the atom on
the surface.

Thanks for the references!


> -----Original Message-----
> From: Matt Newville [mailto:newville at cars.uchicago.edu]
> Sent: Thursday, July 21, 2005 11:13 AM
> To: Kelly, Shelly D.; XAFS Analysis using Ifeffit
> Subject: Re: [Ifeffit] surface EXAFS
> Hi Shelly,
> > I am working on a project were I trick feffit into moving an
> > atom around on the surface of a plane to refine polarization
> > dependent surface EXAFS data.  I made a quick literature
> > search and have not found any other EXAFS papers that do such
> > a thing.  Are you aware of similar work?  I would like to give
> > credit in our manuscript.
> I know of other work in progress (some in progress for a pretty
> long time!!).  I also believe there are a few surface XAFS
> papers that used feffit.  I think these may count, though I
> don't have a copy of any of these in front of me:
>   L. Y. Zhao et al,  Applied Surface Science 228, p 257 (2004)
>   P. Luches et al, Surface Science 566, p 84 (2004)
>   L. Damoc, et al  J. Applied Physics 92, p 1862 (2002)
>   S. K. Kim, et al, PRB 62, p 3025 (2000).
> I think there are probably others.
> I'm not sure what the 'trick' you're using is. Doing a polarized
> calculation (with feff or in feffit) for an atom on a surface
> doesn't seem like such a big deal, but maybe you're doing
> something fancier.
> One paper that I know is in progress (and a just-completed
> thesis) measures the 'height above the surface' of a sorbed atom
> by defining several different distances in terms of this height.
> --Matt

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