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.nethttp://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
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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Kaiser, Julian Sent: 22 February 2012 16:32 To: ifeffit@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
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@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M. Schroeder [sven.schroeder@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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Kaiser, Julian Sent: 22 February 2012 16:32 To: ifeffit@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.nethttp://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
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@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@millenia.cars.aps.anl.gov [ ifeffit-bounces@millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M. Schroeder [sven.schroeder@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@millenia.cars.aps.anl.gov [mailto: ifeffit-bounces@millenia.cars.aps.anl.gov] *On Behalf Of *Kaiser, Julian *Sent:* 22 February 2012 16:32 *To:* ifeffit@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) 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
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Yup Jason thats 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@millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces@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
All right. I didn't know Bruce's workaround so far but designed the AuPd input file anyway as described in the link. Sofar I didn't think about to connect the S02 by "amp*MetalPercent". This might be a reason why I obtained bad values therefore.
Thank's so much for your kind help!
Now I know, that the model I'm working with should be the right way.
Best regards,
Julian
________________________________
Von: ifeffit-bounces@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov]" im Auftrag von "Sven L. M. Schroeder [sven.schroeder@gnomikos.com]
Gesendet: Donnerstag, 23. Februar 2012 16:21
Bis: 'XAFS Analysis using Ifeffit'
Betreff: Re: [Ifeffit] AuPd CIF
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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@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
participants (3)
-
Jason Gaudet -
Kaiser, Julian -
Sven L. M. Schroeder