IUCr 2011 XAFS Tutorial

for crystallographers and beginners.

Madrid, August 22, 2011

A one-day Tutorial on XAFS titled "IUCr 2011 XAFS Tutorial for crystallographers and beginners" was held on August 22, 2011, in Madrid before the XXII International Congress and General Assembly of the International Union of Crystallography (IUCr2011, Madrid, August 22-30, 2011 http://www.iucr2011madrid.es/index.php/program/workshops). The first IUCr XAFS Tutorial was organized by Prof. K. Asakura in Tsukuba (Japan) before the main IUCr Congress in Osaka (IUCr2008).  

This time, the Tutorial (workshop1 of the IUCr2011) was organized by Dr. I. Ascone, as Chair of the IUCr Commission on XAFS (France) and Prof. J. García Ruiz (Spain) in Cooperation with the IUCr 2011 Local Organizing committee, the IUCr Commission on XAFS and International X-ray Absorption Society (IXAS). Contributions and suggestions from the IXAS's Chair, Dr. H. Oyanagi, who also co-chaired the Tutorial, are gratefully acknowledged.

The main purpose of this Tutorial was to create a bridge between XAFS and Crystallographic communities, introducing beginners XAFS technique and giving particular emphasis to the local characterization of matter.

The organization of the Tutorial in the Main Congress site (Municipal Conference Center) and its connection with the main Congress' Committees helped to reach the objective. Fifty participants registered and the average presence at the Tutorial was approximately forty, mainly PhD students and Post-Doc concerned by crystallography.

The workshop was organized in two parts. The first part was dedicated to the presentation of physical principles, experimental aspects and applications in Chemistry, Physics, Material Science and Biology. A second part was devoted to practical lessons on EXAFS data analysis and theoretical simulation of the XANES spectra, with codes commonly used or under development.

The workshop started at 9:30 with a presentation of XAFS, given by Dr. Isabella Ascone (France), dedicated to beginners, in particular to PhD students who have never used XAFS technique or even synchrotron radiation. Prof. Christopher T. Chantler (Australia) summarized theoretical basis of the spectroscopy. Dr. Hiroyuki Oyanagi (Japan), presented experimental aspects, modes of measurements, details on the synchrotron radiation XAFS beamlines; advices on how to carry out the experiments were given. Three invited speakers reviewed XAFS applications to different fields: Prof. M. Fernandez Garcia (Spain) to Chemistry, Prof. J. Garcia Ruiz (Spain) to Physics and Material Science and Prof. B. Hedman (USA) to Biology.

Some tutorials provided hands-on practice of XAFS. In particular, Prof. A. Frenkel (US) explained how to analyze the EXAFS data using FEFF and Athena codes, while Dr. E. Nazarenko (SE) showed how to perform simulations of XANES using FDMNES code, with special emphasis to non-muffin tin calculations. EXCURVE code and examples of data analysis for protein samples were presented by Dr. W. Meyer-Klaucke (DE). The MXAN code for the fitting of the XANES spectra and the improved non-muffin tin approach was introduced by Dr. K. Hatada (Italy).

The Tutorial ended at 18:00, in time for the Opening Ceremony of IUCr2011.

The content of presentations, useful links and other teaching material transmitted by speakers will soon be available on this website.

Isabella Ascone and Joaquin García Ruiz

The Organizers

Programme and links to documents provided by Tutors

SESSION 1. Chair: Joaquin García Ruiz

9:30 - 10:00 X-ray absorption spectroscopy for beginners. - Isabella Ascone (FR)

IUCr2011 XAFS Tutorial_ Ascone.pdf

10:00 - 10:45 XAFS Theory: XANES and EXAFS spectra. - Christopher T. Chantler (AU)

IUCr2011-XAFS Tutorial Chantler.pdf

10:45 - 11:30 Experimental aspects: synchrotron radiation, beamlines, detectors, measurement modes geometry, sample preparation methods. - Hiroyuki Oyanagi (JP)

IUCr2011-XAFS Tutorial Oyanagi part 1.pdf

IUCr2011-XAFS Tutorial Oyanagi part 2.pdf

11:30 - 11:45 Coffee Break

SESSION 2. Chair: Isabella Ascone

11:45 - 12:30 Applications of X-Ray Absorption Spectroscopy in Physics and Material Science. - Joaquin García Ruiz (ES)

IUCr2011 XAFS Tutorial J-Garcia Ruiz.ppt

12:30 - 13:00 Applications of X-Ray Absorption spectroscopy in Chemistry. - Marcos Fernandez-García (ES)

IUCr2011-XAFS Tutorial-MFG.pdf

13:00 - 14:15 Lunch

SESSION 3. Chair: Hiroyuki Oyanagi

14:15 - 15:15 FEFF and related codes. - Anatoly Frenkel (US)

IUCr2011-XAFS Tutorial frenkel.pdf

Examples: http://www.yu.edu/faculty/afrenkel/page.aspx?id=60002&ekmensel=15074e5e_522_532_60002_1

15:15 - 15:45 Hands-on tutorial on FDMNES and FitIt. - Elena Nazarenko (SE)

IUCr-XAFS-Tutorial_Nazarenko.pdf

Examples: download and unzip FDMNES package from http://neel.cnrs.fr/spip.php?article875 ; download and install FitIt-setup.exe from http://nano.sfedu.ru/fitit.html (Installation code: pvhyu35g5j8)

15:45 - 16:00 Coffee Break

16:00 - 16:45 Applications of X-Ray Absorption Spectroscopy in Biology. - Britt Hedman (US)

16:45 - 17:15 EXCURVE code. - Wolfram Meyer-Klaucke (DE)

IUCr2011 XAFS Tutorial W_Meyer-Klaucke.pdf

Examples:  iucr.txt, parameter.par, EXAFS_data_example.dat, exafs.spc, FT.ft

17:15 - 17:45 XANES: MXAN and FPMS codes. - Keisuke Hatada (JP)

IUCr2011 XAFS Tutorial-Hatada.pdf