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XAS a new computer package program for X-ray absorption spectroscopy data analysis

N. ALDEA1, K. L. KOLIPAKA2, V. REDNIC1,* , F. MATEI3

Affiliation

  1. National Institute for Researcher and Development of Isotopic and Molecular Technologies, Cluj - Napoca, Romania
  2. Leibniz Institute for Plasma Science and Technology, INP Greifswald e.V., Felix-Hausdorff-Str. 2, 17489 Greifswald, Germany
  3. University of Agriculture Sciences and Veterinary Medicine, Math. Department, Cluj-Napoca, Romania

Abstract

A new version of Fourier analysis of XANES and EXAFS data obtained using synchrotron radiation, a self-contained Fortran program-package and Gnuplot with graphical data interface facilities that permits users a simple manipulation is described. By the direct dialog between the user and the Gnuplot supports, based on XANES and EXAFS spectra, there is the possibility to obtain the electronic and structural parameters. An improved procedure is used to extract more information from XANES spectra by second derivative analysis and electronic transitions distribution associated for each edge. Another purpose of the program package is based on EXAFS measurements analysis, to obtain the structural parameters: Rj -distance from the central absorbing atom to atoms in the jth coordination shell, Nj - number of atoms in the jth shell, σj - root mean square deviation of the interatomic distance about Rj, λj - mean free path for inelastic scattering, Aj – backscattering amplitude envelope function and δj(k) - phase shift. Additional the principal component analysis allows determining the number of primary components in a set of experimental XANES or EXAFS spectra. The new computer package program was tested on different systems: supported metal catalysts, oxides and other materials..

Keywords

Local, Electronic structure, Package program, X-ray absorbtion spectroscopy.

Submitted at: Nov. 1, 2011
Accepted at: Nov. 23, 2011

Citation

N. ALDEA, K. L. KOLIPAKA, V. REDNIC, F. MATEI, XAS a new computer package program for X-ray absorption spectroscopy data analysis, Journal of Optoelectronics and Advanced Materials Vol. 13, Iss. 11-12, pp. 1581-1585 (2011)