[Ifeffit] How to write feff.inp file for CO adsorbed Cu?

[Jason Gaudet]

Hi Tian,

What leads you to believe you'd be able to see C or O contributions to the
EXAFS in your sample?  CO probing of a catalyst during XAS measurements is
a pretty common experiment (although CO is often not a good probe molecule
for Cu...) but I'm having difficulty coming up with an example where the CO
itself was directly observed in EXAFS.  Sulfur, sure, but CO?  If your Cu
was monodisperse I suppose it would be less of a stretch to try, but if
you're talking about a Cu surface and expecting to separate Cu-C and Cu-Cu
contributions I'd be worried you may be far overestimating the capabilities
of your experiment.

If you have a cite that suggests this is feasible, it'd be news to me and
I'd be happy to read it.

-Jason

On Wed, Sep 5, 2012 at 8:47 AM, Zhaomo Tian <zhaomo1989 at postech.ac.kr>wrote:

>  Dear All!
>
> I am a beginner in this field and I have a difficulty in writing feff.inp
> file for my system.
>
> My system is CO gas adsorbed on metal (such as copper)surface and the
> experiment data will be taken on Cu k edge, since it is not crystalline
> structure, I may need to write my own feff.inp file instead of getting it
> from atoms.inp file. Is there anyone who knows how to create a structure
> for my system and how to calculate atomic coordinates of so many atoms?Or a
> simple structure includes only 4 atoms(2 Cu,1 C and 1 O is enough?) Then I
> am asking help for generating feff.inp file(especially all necessary atomic
> coordinates) for Cu-CO. If someone knows it, would you please give me a
> hand?
>
> Thanks a million
>
> Best Regards,
>
>
>
> *Tian Zhaomo*
>
> *M.S. candidate*
>
>
>
>
>
> *Lab. For Photosynthesis Materials and Devices*
>
> Department of Materials Science and Engineeing,POSTECH
>
> san 31, Hyoja-Dong, Nam-Gu,
> Pohang, 790-784, Republic of Korea
>
>
>
> office: +82-54-279-2827
>
> mobile: +82-10-7747-3790
>
> e-mail: zhaomo1989 at postech.ac.kr
>
>
>
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