Send Ifeffit mailing list submissions to
        ifeffit@millenia.cars.aps.anl.gov

To subscribe or unsubscribe via the World Wide Web, visit
        http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
or, via email, send a message with subject or body 'help' to
        ifeffit-request@millenia.cars.aps.anl.gov

You can reach the person managing the list at
        ifeffit-owner@millenia.cars.aps.anl.gov

When replying, please edit your Subject line so it is more specific
than "Re: Contents of Ifeffit digest..."


Today's Topics:

   1. Feature near edge of Ni XANES spectrum (Aditya Shivprasad)
   2. Re: Feature near edge of Ni XANES spectrum (Ritimukta Sarangi)


----------------------------------------------------------------------

Message: 1
Date: Tue, 9 Feb 2016 21:19:21 -0500
From: Aditya Shivprasad <aps202@psu.edu>
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Feature near edge of Ni XANES spectrum
Message-ID:
        <CAFbAhodYDnzzK1keVptQVfhS4OJMR-VgB-vR=wFL8TKVCfEBHw@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Dear list,

I have obtained nickel XANES spectra (attached) from metallic Zircaloy-2
nuclear fuel cladding (Zr, 1.5% Sn, 0.15% Fe,  0.1% Cr, 0.05% Ni).

In the spectrum, I identify the edge as being approximately 8331-8332 eV
(based on maximum of first derivative), as it is for pure Ni. However, I
also identify a sharp feature at less than 1 eV past the edge. If anyone on
the list could help me to understand the origin of this feature, that would
be very helpful.

Thanks
--
Aditya Shivprasad

aps202@psu.edu
Ph.D Candidate
Nuclear Engineering Department
Pennsylvania State University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160209/6f6df418/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ni in Zircaloy-2.prj
Type: application/octet-stream
Size: 3095 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160209/6f6df418/attachment-0001.obj>

------------------------------

Message: 2
Date: Tue, 9 Feb 2016 20:27:15 -0800
From: Ritimukta Sarangi <ritimukta@gmail.com>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Feature near edge of Ni XANES spectrum
Message-ID:
        <CAMWiF7ySdh-drozrtMm4R5JMjRRjLiMQ9Qfej--nvvk=qwonpw@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Hello Aditya,
If I understand correctly, the nomenclature you are using is a little
misleading. The sharp feature that you are referring to is a rising-edge
feature and is not after the edge. The is a classic feature for square
planar complexes and Ni does form a lot of those. The origin of this
feature has been argued (in molecular systems) to be either:

1) Valence bond configuration interaction feature (VBCI), which is a
formally forbidden 2 -electron transfer process. It gains intensity with
covalent overlap of metal with ligands and has been shown (in the case of
Cu(III) which is isoelectronic to Ni(II)) to increase with metal-ligand
bond strength.

2) It has also been attributed to longer-range multiple scattering.

It is important to realize that both effect increase in square planar
systems and usually such a feature is the hallmark of a square planar
molecule.
Best,
Riti

On Tue, Feb 9, 2016 at 6:19 PM, Aditya Shivprasad <aps202@psu.edu> wrote:

> Dear list,
>
> I have obtained nickel XANES spectra (attached) from metallic Zircaloy-2
> nuclear fuel cladding (Zr, 1.5% Sn, 0.15% Fe,  0.1% Cr, 0.05% Ni).
>
> In the spectrum, I identify the edge as being approximately 8331-8332 eV
> (based on maximum of first derivative), as it is for pure Ni. However, I
> also identify a sharp feature at less than 1 eV past the edge. If anyone on
> the list could help me to understand the origin of this feature, that would
> be very helpful.
>
> Thanks
> --
> Aditya Shivprasad
>
> aps202@psu.edu
> Ph.D Candidate
> Nuclear Engineering Department
> Pennsylvania State University
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160209/77eca21f/attachment-0001.html>

------------------------------

Subject: Digest Footer

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


------------------------------

End of Ifeffit Digest, Vol 156, Issue 6
***************************************