November 2007 - Ifeffit - millenia.cars.aps.anl.gov

Re-check for build lower doping concentration structure in TKAtoms program.
by 沛昌蔡 07 Nov '07

07 Nov '07

Dear Prof: Thanks for your link informations that about AgBr(1-x)Cl(x=0.1667), but in our Zn doped case the concentration x=0.06, following your ratio doping rule, the doped Zn atom can't replaced the second layer 7 Li atoms, it should stand far away from Nb core atom(~7th layer), and we make sure the doped effect can't be ignored, so it's a strict situation, and we also can't deny the possibility for Zn atom stand the second layer Li atoms, so can you tell us the great experiences that you deal with these problem. Thanks for helping! Pei-chang Tsai ___________________________________________________________________ 體驗全新Yahoo!奇摩電子信箱2.0 - 馬上體驗！

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Linear combination fitting
by Jens Kruse 06 Nov '07

06 Nov '07

Hi, I have a general basic question about linear combination fitting (LCF) with Athena. I have XANES spectra from two different mixtures. Both were mixed from two reference compounds in a 1:3 ratio. In one mixture the ratio is based on the weight of both reference compounds and in the other the ratio is based on the concentration of the element of interest (the concentrations in the reference compounds are not equal). If I am doing LCF on these spectra, which spectra would yield to the expected weighting parameters 0.25 and 0.75? What actually represent a normalized spectrum? Is a normalized spectrum a spectrum what one atom of interest would produce ? thanks a lot, jens

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How to generate the input information for Atom
by Fenglong Sun 06 Nov '07

06 Nov '07

Hi, Bruce, I am working on an experiment of arsenic adsorption on pyrite particles. I have the data of mu(E)~E. I use Anthena to do the Fourier transform. Now I want to know the cordination information of arsenic atom. How can I get the input file for Atom if I want to do the fitting job by using Iffefit package? Thanks!

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Build lower doping concentration structure in TKAtoms program.
by 沛昌蔡 06 Nov '07

06 Nov '07

Dear Prof: We have some questions about build lower doping concentration structure in TKAtoms program, as following; Q1: The TKATOM program can build up doping structure for lower doping concentration (below 10%) or not? Q2: If it can work, how should we build up the doping site? Q3: For lower doping case, how do these doped atoms choose where to go in TKATOM program, is it have physical description? ps: The attach ppt. file show more detail about our questions. Thanks for helping! Pei-chang Tsai ____________________________________________________________________________________ 怎樣減少垃圾信？只要看到垃圾信，立即按下「這是垃圾信」按鈕，垃圾信剋星幫助你清除你信箱垃圾。

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help: can I use ifeffit to predict chi?
by Tai-Yen Chen 02 Nov '07

02 Nov '07

hi, Can anyone tell me whether I can use ifeffit to do this job? I want to know the % change in chi when the molecule have 3% change in radius? All I have is just the crystal struture of gamma-Fe2O3, which means I can only get the Feff. How can I introduce 3% change in redius so that I can get the difference of chi? Can anyone help me? Tanks a lot. TaiYen Chen 979-739-7772 Department of Chemistry Texas A&M University P.O. Box 30012 College Station, TX 77842-3012 Visit us on the web at http://www.chem.tamu.edu

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