sing Ifeffit
Subject: Re: [Ifeffit] (no subject)
Joyti,
The coordination number of Rh-C bonds is defined as the total number of Rh-C
bonds in the sample divided by the total number of Rh atoms in the sample.
Anatoly
---
Anatoly I. Frenke
Joyti,
The coordination number of Rh-C bonds is defined as the total number of
Rh-C bonds in the sample divided by the total number of Rh atoms in the
sample.
Anatoly
---
Anatoly I. Frenkel
Professor
Department of Materials Science an
Hello everyone,
I have a cluster of 13 Rh atoms above the graphene sheet. The first
coordination number that I am getting is around 1.65 (which is obtained by
choosing a Rh-C) path. I am curious to know whether this value is the
"exact" or the "average" coordination number w.r.t all the Rh atoms.
Hi Sameh
I would recommend you to search in this website: https://xafs.org/Databases
Best wishes
Ying LIU
223 G.O.Jones Building
Centre of Condensed Matter and Material Physics
Department of Physics and Astronomy
Queen Mary, University of London
327 Mile End Road, London, E1 4NS
United Kingd
Dear collegues
I need the XAFS or XANES spectra for some material to use them in my
analysis. Actually, I am not sure if there is a library for the XAFS
spectra for different compounds available free online !. In fact, I need
the spectra for the following elements and their oxides with different
o
Hi Matt.
Thanks for the hints, they are very useful.
What would you suggest to use if not the bkg?
Regarding the xmu(E) I have been using exactly the values exported through
the .xmu ascii file.
I have been reading though the Athena's user guide and I didn't find any
hint about which unit I could
Hello Pushkar,
I think the peak value of the first derivative and the zero value of the
second derivative does the same thing. My sec deriv is very noisy so it's
easy for my to pick the peak value of the 1st deriv instead.
I would suggest you to watch the video from Bruce which explained HOW TO
P
On Wednesday, March 13, 2013 08:24:41 PM davood dar wrote:
> 1. *1*.What is the ideal value of R- factor for any fit.
R-factor is a way of expressing percentage misfit. Smaller is
generally better, although smaller is not better if other aspects of
the fit are not defensible. For ins
Respected Sir,
I am new in the field of EXAFS. I have few questions regarding
to IFEFFIT i.e., fitting of theoretical models to the experimental EXAFS
data.
1. *1*.What is the ideal value of R- factor for any fit.
2. *2. * Can we use (fit) the theoretical model g
Dear all,
I think you are really right, I am in too great a hurry that I lost my patience to set a time to learn basics quietly. Thanks for reminding.
And for my second question, could you give me some suggestion too?
Thanks so much!
Original Message
From : i
On Friday, January 04, 2013 05:48:24 PM Zhaomo Tian wrote:
> I try to analyze EXAFS data(Cu k-edge was probed) of bare Cu thin film and
> Cu thin film with CO gas adsorption. However, before the fitting, I found
> that the first main peak of bare Cu thin film appears at R around 2.2
> angstrom, but
Zhaomo,
I suspect that you have jumped right into EXAFS. You should really make
use of the numerous resources available to get a better handle on data
analysis. You would make far better progress in EXAFS than waiting
around for answers here.
Chris
Christo
Dear all,
I try to analyze EXAFS data(Cu k-edge was probed) of bare Cu thin film and Cu thin film with CO gas adsorption. However, before the fitting, I found that the first main peak of bare Cu thin film appears at R around 2.2 angstrom, but the nearest neighbor distance of Cu is actually at
Dear all!
Really thanks for your kind and helpful reply to my previous questions about confusion between CN and degeneracy number.I understand it now.
Now another problem happened is that when I tried to fit the first shell of Cu, the CN would never be 12(initial guessed value), but turn
ginal message-
From: JeongEunSuk
To: ifeffit
Sent: Mon, May 7, 2012 04:02:06 GMT+00:00
Subject: [Ifeffit] (no subject)
Hello
I measured temperature-dependent EXAFS at Pt L3 edge with Pt nanoparticles in
room and high temperature(400 C). I have some questions about thermal vibration
in EXAFS f
Hello
I measured temperature-dependent EXAFS at Pt L3 edge with Pt nanoparticles in
room and high temperature(400 C). I have some questions about thermal vibration
in EXAFS fit. I read that third and fourth culmulants related with phase and
amplitude in anharmonic term, respectively. especially
aper in search site.
>
> --
> Date: Tue, 19 Jan 2010 20:06:59 -0500
> From: fren...@bnl.gov
> To: ifeffit@millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] (no subject)
>
> There was a paper by J. Penner-Hahn et al. studying ZnCl2 by EXAFS and
>
Thank Anatoly.
Do you know J.penner-Hahn's e-mail or exact reference name?
I cant find his paper in search site.
Date: Tue, 19 Jan 2010 20:06:59 -0500
From: fren...@bnl.gov
To: ifeffit@millenia.cars.aps.anl.gov
Subject: Re: [Ifeffit] (no subject)
There was a paper by J. Penner-Ha
From: ifeffit-boun...@millenia.cars.aps.anl.gov on behalf of JeongEunSuk
Sent: Tue 1/19/2010 8:01 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] (no subject)
Hi all
I have a question for XANES of Zinc compounds.
It is known that the pre-edge for Zinc k-edge generally doesnt exist because
Hi all
I have a question for XANES of Zinc compounds.
It is known that the pre-edge for Zinc k-edge generally doesnt exist because 3d
state of Zinc atom is occupied.
However, I got it from ZnMgO with wurtzite structure. 4 oxygen in first shell
and 12 zinc in second shell are located around Ab
d in distance and
importance from others (in reality, it probably is not the case) it
can be done, otherwise - not.
Anatoly
From: ifeffit-boun...@millenia.cars.aps.anl.gov >
To: ifeffit@millenia.cars.aps.anl.gov >
Sent: Wed Mar 11 09:40:31 2009
Subject: [Ifeffit] (no subject)
Hi all
erwise - not.
Anatoly
--
From: ifeffit-boun...@millenia.cars.aps.anl.gov
To: ifeffit@millenia.cars.aps.anl.gov
Sent: Wed Mar 11 09:40:31 2009
Subject: [Ifeffit] (no subject)
Hi all,
I measured Fe(II) edge EXAFS data for my protein that has two iron sites
(Fe-Fe distance ~5A).
o: ifeffit@millenia.cars.aps.anl.gov
Sent: Wed Mar 11 09:40:31 2009
Subject: [Ifeffit] (no subject)
Hi all,
I measured Fe(II) edge EXAFS data for my protein that has two iron sites (Fe-Fe
distance ~5A). My question is how to fit the model with the data? Can I discard
the contribution o
On Wednesday 11 March 2009 09:40:31 am Michael Jacob wrote:
> I measured Fe(II) edge EXAFS data for my protein that has two iron sites
> (Fe-Fe distance ~5A). My question is how to fit the model with the data?
> Can I discard the contribution of multiple scattering effects to the
> fitting? One mos
It is also worth mentioning that the FAQ
(http://cars9.uchicago.edu/iffwiki/FAQ) answers many questions. It is
also a living document in the sense that anyone can register with the
Ifeffit wiki and add questions and answers.
B
On Wednesday 11 March 2009 10:05:35 am Richard Mayes wrote:
> Anthe
Anther question that I have how can I get to the past discussions in the
> forum- is there any database for questions and answers that I can learn on
> the analysis of EXAFS data?
>
The archive is found here:
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/
It can be searched using the Advanc
Hi all,
I measured Fe(II) edge EXAFS data for my protein that has two iron sites
(Fe-Fe distance ~5A). My question is how to fit the model with the data? Can
I discard the contribution of multiple scattering effects to the fitting?
One most important information that I want to obtain is on the Fe-
Dear Cammelli,
What (if anything) did you refine from the FEFF calculations? You
would definitely want to refine E0 (origin of k) as a) E0 is usually
chosen on the data in a fairly arbitrary way (say, maximum of 1st
derivative) and b) the calculations for E0 (even in Feff8) may be off
by a few e
Yes, I would think so. That's a pretty sharply peaked window.
--Scott Calvin
Sarah Lawrence College
On Aug 25, 2008, at 2:18 PM, Hashem Stietiya wrote:
Dr. Calvin,
I appreciate your prompt reply. I will work on your suggestions and
get back to you soon. Meanwhile, can you please tell what i
Dr. Calvin,
I appreciate your prompt reply. I will work on your suggestions and get back
to you soon. Meanwhile, can you please tell what is meant by 'A Bessel
window with a smoothing parameter of 4?' I read that in a couple of
publications where they indicate that is used to suppress artifacts
Can you please remove me from the d-list?
Thanks
Raja
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Hi Luanga,
Artemis/Ifeffit allow both the third and fourth cumulants to be
fitting parameters. Assigning a guess parameter to the third cumulant,
particularly for near neighbor paths, can sometimes be quite useful. A
fit that requires cumulants beyond the fourth is usually so disordered
t
Merry Christmas to all. I am a research student with the following questions:
· Does
Artemis have a cumulant expansion feature?
How can it be used to correct anharmonicity?I suspect this might answer why
my fit in K-space is not quite in phase eventhough the fit in R-space is good.
Other s
On Tuesday 27 November 2007 09:33:20 Carlo Segre wrote:
> The bond angles for the multiple scattering paths are simply calculated
> from the positions of the atoms around the central atom in the FEFF input
> file. In the refinement process used by Ifeffit, the overall path length
> is slightly cha
esday, November 27, 2007 3:20 PM
>To: XAFS Analysis using Ifeffit
>Subject: Re: [Ifeffit] (no subject)
>
>
>On Tuesday 27 November 2007 09:12:33 Bindu R. wrote:
>> could you tell me how does one tune the bond angles from the
>multiple
>> scattreing paths?
>
>
Hi Bindu:
I am presuming that you mean that you want to tune the bond angle of the
MS paths in your EXAFS fitting but, as Bruce notes, I might be wrong.
The bond angles for the multiple scattering paths are simply calculated
from the positions of the atoms around the central atom in the FEFF i
On Tuesday 27 November 2007 09:12:33 Bindu R. wrote:
> could you tell me how does one tune the bond angles from the multiple
> scattreing paths?
Hi Bindu,
I don't quite understand the question. Perhaps you can offer a few
more details about what you are trying to do Are you doing EXAFS
anal
could you tell me how does one tune the bond angles from the multiple
scattreing paths?
Bindu
Dr.Bindu R.
Visiting Scientist
DCMP&MS
Tata Institute of Fundamental Research
Homi Bhabha Road
Colaba
Mumbai-400 005
India
Mobile-919892536830
-
Chat on a cool,
On Thursday 15 February 2007 01:31, Ruwan Wijesundera wrote:
> We have used Athena and Artemis software to analyses the EXAFS. When we do
> the analysis, we used different S2o for each path for fitting of Cu2O data.
> I succeeded to obtain good fitting by this way. Documents related to
> percent EX
Hi Ruwn,
Using a different S02 for each path effectively means that you're
using a different coordination number for each path. In some cases,
that may be appropriate--for example, small nanoparticles with
unknown morphology. It should be noted, however, that S02 often
correlates highly with s
Dear Bruce
We have used Athena and Artemis software to analyses the EXAFS. When we do
the analysis, we used different S2o for each path for fitting of Cu2O data.
I succeeded to obtain good fitting by this way. Documents related to percent
EXAFS analysis have been mentioned S2o is one value fo
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