Dear Mengqiang,
To the best of my knowledge, in most cases Nitrogen cannot be discerned from
Oxygen as a nearest neighbor since their scattering properties are similar.
Thus, if you want to solve an "inverse" problem ("Which type of neighbors do I
have") you cannot do it. However, if you believe you have some knowledge about
the type of metal-oxygen bonding: either M=O or a M-O or a M-OH or a M-OH2 (the
first one is the shortest and the strongest, the others may have similar
interatomic distances but different bond strengths), you can advance somewhat.
If you have a certain number of distinct models you want to compare the data
against, it can be done via a linear combination fitting, or by direct
algebraic extraction of any given type of the pair contribution from the data,
as described, for example here:
E. Poverenov, I. Efremenko, A. I. Frenkel, Y. Ben-David, L. J. W. Shimon, G.
Leitus, J. M. L. Marin, D. Milstein. A terminal Pt(IV)-oxo complex bearing no
stabilizing electron withdrawing ligands and exhibiting diverse reactivity.
Nature 255, 1093-1096, 2008.
See supplementary info to that article for specific details.
Regards,
Anatoly
________________________________
From: ifeffit-boun...@millenia.cars.aps.anl.gov on behalf of m...@udel.edu
Sent: Fri 12/19/2008 4:20 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] How to identify N and O atoms in the first coordinate
Hello all,
Merry Christmas!
I have some samples of heavy metal sorption on bacterial biofilm. I want to
figure out what elements are coordinated with the heavy metal in the first
coordinate. Since the oxygen and nitrogen have similar scattering factors, how
can I differetiate them? Using shell-by-shell fitting or linear combination
fitting with standards? Thanks.
Best wishes,
Mengqiang Zhu
-----------------------
Mengqiang Zhu
Ph.D Candidate
Environmental Soil Chemistry
Department of Plant and Soil Sciences
University of Delaware
152 Townsend Hall
Newark, DE 19716
http://ag.udel.edu/soilchem/zhu.html
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