[Ifeffit] AuPd CIF

Thu Feb 23 09:21:23 CST 2012

Yup Jason – that’s what I had in mind as well.

Julian, our license agreement does not allow me to send you the CIF, but you
can look up the fcc lattice parameter in the published literature and
construct a statistically distributed fcc structure (FM3-M space group)
according to what Jason suggested. I just did a quick google search and
there are some structural leads for you in this paper:

http://pubs.acs.org/doi/abs/10.1021/jp064507t

Sven

From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Jason Gaudet
Sent: 23 February 2012 14:31
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] AuPd CIF

I don't think the CIF can be described any way other than as fractional
occupancy of the Au (or Pd) site, which ATOMS is not designed for.  For Au
L3 fitting of FCC alloys like this I would usually use ATOMS to make a FEFF
input file for Au, substitute every scatterer in the FEFF input with Pd, and
carefully combine the paths from the resulting FEFF calculations to fit the
data.  This has worked fairly well for my Pt and Pd catalysts (reasonable
results, useful accuracy).

Bruce wrote a workaround for dopants and alloys that should help you edit
the FEFF input correctly; from your message I'm not clear if you've already
seen it and/or that's what you're doing already.

http://cars9.uchicago.edu/ifeffit/Doped

-Jason

On Thu, Feb 23, 2012 at 8:39 AM, Kaiser, Julian
<julian.kaiser at helmholtz-berlin.de> wrote:

Hi Sven,

thank's a lot. I think at the ICSD there are no cif files free available,
right? I couldn't find some. The structure of Au and Pd is quite similar.
I've already created a CIF by changing Au to Pd atoms in the CIF but I don't
know if I did it right, so I'm just looking for another official CIF to
check it .

Best regards,
Julian

  _____  

Von: ifeffit-bounces at millenia.cars.aps.anl.gov
[ifeffit-bounces at millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M.
Schroeder [sven.schroeder at gnomikos.com]
Gesendet: Mittwoch, 22. Februar 2012 17:50
Bis: 'XAFS Analysis using Ifeffit'
Betreff: Re: [Ifeffit] AuPd CIF

Hi Julian

There are several (Au)x(Pd)y alloy structures in the ICSD (Inorganic Crystal
Structure Database) of FIZ Karlsruhe
 If I remember correctly the space
group for AuPd (x =1 and y = 1) is FM3-M, so you may in fact be able to
generate a file by yourself

From: ifeffit-bounces at millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Kaiser,
Julian
Sent: 22 February 2012 16:32
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] AuPd CIF

Dear ifeffit-list members,

I'm looking for an AuPd CIF (crystal information file). I couldn't find one
at the Crystallography Oben Database (www.crystallography.net
<http://www.crystallography.net/> ) or at the mailing-list archive. I've
seen measurements at AuPd-foil published, so I think there meight also exist
an CIF. Would be nice, if someone could give me a hint.

Thanks for your kind help, 
Julian

  _____  

Helmholtz-Zentrum Berlin für Materialien und Energie GmbH

Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren
e.V.

Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv.
Vorsitzende Dr. Beatrix Vierkorn-Rudolph
Geschäftsführerin: Prof. Dr. Anke Rita Kaysser-Pyzalla

Sitz Berlin, AG Charlottenburg, 89 HRB 5583

Postadresse:
Hahn-Meitner-Platz 1
D-14109 Berlin

http://www.helmholtz-berlin.de

  _____  

Helmholtz-Zentrum Berlin für Materialien und Energie GmbH

Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren
e.V.

Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv.
Vorsitzende Dr. Beatrix Vierkorn-Rudolph
Geschäftsführerin: Prof. Dr. Anke Rita Kaysser-Pyzalla

Sitz Berlin, AG Charlottenburg, 89 HRB 5583

Postadresse:
Hahn-Meitner-Platz 1
D-14109 Berlin

http://www.helmholtz-berlin.de

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