[Ifeffit] Ifeffit Digest, Vol 156, Issue 6

[Adi Shivprasad]

Dear Riti,

Thanks for the response. It was very helpful in better understanding my
system.

Adi

On Wed, Feb 10, 2016 at 1:00 PM, <ifeffit-request at millenia.cars.aps.anl.gov>
wrote:

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> Today's Topics:
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>    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 at psu.edu>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] Feature near edge of Ni XANES spectrum
> Message-ID:
>         <CAFbAhodYDnzzK1keVptQVfhS4OJMR-VgB-vR=
> wFL8TKVCfEBHw at 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 at psu.edu
> Ph.D Candidate
> Nuclear Engineering Department
> Pennsylvania State University
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> ------------------------------
>
> Message: 2
> Date: Tue, 9 Feb 2016 20:27:15 -0800
> From: Ritimukta Sarangi <ritimukta at gmail.com>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Feature near edge of Ni XANES spectrum
> Message-ID:
>         <CAMWiF7ySdh-drozrtMm4R5JMjRRjLiMQ9Qfej--nvvk=
> qwonpw at 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 at 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 at psu.edu
> > Ph.D Candidate
> > Nuclear Engineering Department
> > Pennsylvania State University
> >
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> End of Ifeffit Digest, Vol 156, Issue 6
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