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Title: The Difficult Chore of Measuring Coordination by EXAFS

Abstract

Neither the theory nor the interpretation of Extended X-Ray-Absorption Fine-Structure (EXAFS) spectroscopy requires assumptions of crystalline symmetry or periodicity. As a result, EXAFS is a tool applied to a wide range of scientific disciplines and to a wide variety of experimental systems. A simple enumeration of the atoms in the coordination environment of the absorber is often the primary goal of an EXAFS experiment. There are, however, a number of pitfalls in the way of an accurate determination of coordination number (CN). These include statistical limitations of the EXAFS fitting problem, empirical effects due to sample preparation, and the assumptions made about the physical structure surrounding the absorber in the course of data analysis. In this paper we examine several of these pitfalls and their effects upon the determination of CN. Where possible, we offer suggestions for avoiding or mitigating the pitfalls. We hope this paper will help guide the general EXAFS practitioner through the difficult chore of accurately determining CN.

Authors:
;  [1]
  1. Biosciences Division, Argonne National Laboratory, Argonne, IL 60439 (United States)
Publication Date:
OSTI Identifier:
21054578
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644458; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTROSCOPY; ATOMS; COORDINATION NUMBER; CRYSTALS; DATA ANALYSIS; FINE STRUCTURE; PERIODICITY; SAMPLE PREPARATION; SYMMETRY; X RADIATION; X-RAY SPECTROSCOPY

Citation Formats

Ravel, B., and Kelly, S. D.. The Difficult Chore of Measuring Coordination by EXAFS. United States: N. p., 2007. Web. doi:10.1063/1.2644458.
Ravel, B., & Kelly, S. D.. The Difficult Chore of Measuring Coordination by EXAFS. United States. doi:10.1063/1.2644458.
Ravel, B., and Kelly, S. D.. Fri . "The Difficult Chore of Measuring Coordination by EXAFS". United States. doi:10.1063/1.2644458.
@article{osti_21054578,
title = {The Difficult Chore of Measuring Coordination by EXAFS},
author = {Ravel, B. and Kelly, S. D.},
abstractNote = {Neither the theory nor the interpretation of Extended X-Ray-Absorption Fine-Structure (EXAFS) spectroscopy requires assumptions of crystalline symmetry or periodicity. As a result, EXAFS is a tool applied to a wide range of scientific disciplines and to a wide variety of experimental systems. A simple enumeration of the atoms in the coordination environment of the absorber is often the primary goal of an EXAFS experiment. There are, however, a number of pitfalls in the way of an accurate determination of coordination number (CN). These include statistical limitations of the EXAFS fitting problem, empirical effects due to sample preparation, and the assumptions made about the physical structure surrounding the absorber in the course of data analysis. In this paper we examine several of these pitfalls and their effects upon the determination of CN. Where possible, we offer suggestions for avoiding or mitigating the pitfalls. We hope this paper will help guide the general EXAFS practitioner through the difficult chore of accurately determining CN.},
doi = {10.1063/1.2644458},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}