FEFF and Related Codes

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1 FEFF and Rlatd Cods Anatoly Frnl Profssor Physcs Dpartmnt, Yshva Unvrsty, w Yor, USA Synchrotron Catalyss Consortum, Broohavn atonal Laboratory, USA Anatoly.Frnl@yu.du FEFF: John Rhr U. Washngton and hs group mmbrs IFEFFIT: Matthw wvll U. Chcago and Bruc Ravl IST AUTOBK: Matthw wvll xtnson of th orgnal UWXAFS pacag dvlopd undr th drcton of Edward Strn

2 Capablts of EXAFS for studs of nanopartcl catalysts -Sz: -Structur: -Shap: - Short rang ordr: -Txtur: A. I. Frnl, A. Yvc, C. Coopr, R. Vasc Ann. Rv. Anal. Chm., 4, A. I. Frnl, Z. Krystallograph,, A. I. Frnl, C. W. Hlls, and R. G. uzzo, Fatur Artcl, J. Phys. Chm. B, 105, Cor/shll or surfac sgrgaton -Random nanoalloys A. I. Frnl, J. Synchrotron Rad., 6,

3 [ ] sn ff 0 C R f R S R δ χ λ σ + = Thortcal EXAFS Equaton Sngl scattrng path: Multpl-scattrng path: 1 0 Tr Im F F MF R S R R = λ σ δ χ Path xpanson: = χ χ

4 Ampltud Paramtrs n EXAFS Equaton χ = S R 0 f ff σ FEFF Sam paramtrzaton for SS and MS paths. R λ sn χ = χ [ ] 4 3 R C + δ 3 3 m = E h bg E = E + E E0 R= R modl + R IFEFFIT GUI: Artms Easy and transparnt paramtrzaton of structural modls for EXAFS data fttng FEFF thory Error analyss

5 Man smlarts and dffrncs btwn EXAFS analyss pacags Man purpos: - Construct structural modl, - Calculat thortcal EXAFS sgnal, - Prform structural rfnmnt, - Carry out adquat rror analyss, - Pc th modl that fts th data th bst and us th bst ft rsults - Kp n mnd that EXAFS s nsmbl avragng mthod! Us complmntary tchnqus Dffrnc btwn pacags: Fttng Spac: -spac or r-spac Paramtrzaton of a modl Multpl data st fttng Thortcal mthod muffn tn or fnt dffrnc mthod

6 FEFF FEFF6,8, 9: Sphrcally symmtrc potntals muffn tn approxmaton Input: xyz coordnats and atomc numbrs Man fr path Imagnary part of ntrsttal potntal and lf tm broadnng Slf Enrgy Mtals Hdn-Lundqvst Insulators Hdn-Lundqvst or Drac-Hara Molculs Drac-Hara or ground stat Multpl scattrng xpanson Each photolctron path wth ts f, δ, λ s savd as a fl Pacags usng FEFF: IFEFFIT, EXAFSPAK, WIXAS, XDAP, XFIT, EDA, LASE, MAC

7 Fttng EXAFS Thory to th Data: χ ν = f R ~ ~ = χ R χ M R 1 dp dp = ε νε ν = 1 f [ + ] R f Im f = 1 ν = dp P umbr of dgrs of frdom dp R = π umbr of rlvant ndpndnt data ponts

8 µx EXAFS data analyss and modlng I. Procssng and vsual xamnaton of th data Pt/C nanopartcls E, V Bg rmoval II. Dcdng on th modl and rfnmnt paramtrs Structural modlng dffrnt for homognous and htrognous systms χ, Å Path xpanson and FEFF modlng f, δ, λ Fourr Transform FT Magntud, Å -3, Å r, Å III. Fttng thortcal EXAFS sgnal to th data FT Magntud, Å Data Ft r, Å

9 Stp by stp data analyss tutoral 1. Analyss of bul Pd fol Drctory: Fol fttng Copy th Pdfol.apj nto Pdfol-SnglShll.apj Start Artms applcaton Opn Pdfol-SnglShll.apj nto Artms Dscard xstng thortcal sgnal w wll construct a nw on from scratch by Rght clc on FEFF0, follow th ln to thory dscard ths FEFF calculaton. Clc on Thory mnu w Atoms pag Blan pag Spac group: f m 3 m rmmbr to put spac btwn symbols A: 3.89 Elmnt: Pd Tag: Pd X: 0 Y: 0 Z: 0 Clc Dfn Clc Run Atoms Clc Run Fff Pc Just th frst opton th path1 wll appar n th cntral panl. Hghlght th Path1 and you wll s optons n th lft panl. Gv nams S0, not, drpd, ss to th varabls amp, not, dlr, ss, rspctvly or any othr nams Prss Guss Df St Dlt all valus that ar pr-st thr In th cntral panl, hghlght th Path1 agan Rght clc on ach varabl and pc ma. a guss and stay Go bac to Guss Df St to ma sur all th varabls appar thr. In th S0 valu chang th guss valu from 0 to 1 and prss ntr

10 1. Analyss of bul Pd fol Contnud Hghlght th data and prss R n th rght panl Adjust th r-rang for th ft ma r-rang from 1 to 3.06 to dfn th rgon of th frst pa Prss th Ft button Examn th ft qualty n th graphc wndow. If t s good xamn th rsults n th Paltt. Ta a not of th bst ft valu for S0: Analyss of Pd nanopartcl data Opn projct fl Pd-nw.. Clc on th Guss Df St and rplac th pr-st valu of by th valu w obtand n th ft to th fol: 0.85 Th thory now has th ampltud factor wrttn n th form: th product of S0 whch w found from th ft to th fol and th unnown coordnaton numbr pd whch was fxd at 1 whn w analyzd th fol. Th rst of th fttng paramtrs ar th sam. Prss Ft and xamn th ft qualty and th rsults. Th coordnaton numbr s _ That corrsponds to a partcl sz of around 1.7 nm n damtr assumng cuboctahdral gomtry and partcl on support. Qustons: contact anatoly.frnl@yu.du

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