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Advances in Surface Crystallography by Multishell SEXAFS
Abstract Multishell analyses of SEXAFS data involves complete calculations of the EXAFS spectrum, with major input variables the shell spacings rj and shell coordination numbers Nj, and iterative comparison with experimental data until a good fit is obtained. Three tests of the reliability of rj and Nj obtained from such analyses are described; a reproducibility test, involving the analysis of 14 different data sets from the same structure (CI on Ag{110} at θ=0.75); a test involving the analysis of simulated data obtained from known input parameters; and a statistical significance test. The tests show that as many as four reproducible bond lengths may be obtained, with sufficient accuracy to distinguish between shells separated by as little as 0.3 Å. Nearest neighbour coordination N1 is accurate to within ± 0.2, but a higher degree of inaccuracy is obtained for Nj. when j ≥ 2. Some results of successful structural analyses utilisikg this powerful technique are presented.
Advances in Surface Crystallography by Multishell SEXAFS
Abstract Multishell analyses of SEXAFS data involves complete calculations of the EXAFS spectrum, with major input variables the shell spacings rj and shell coordination numbers Nj, and iterative comparison with experimental data until a good fit is obtained. Three tests of the reliability of rj and Nj obtained from such analyses are described; a reproducibility test, involving the analysis of 14 different data sets from the same structure (CI on Ag{110} at θ=0.75); a test involving the analysis of simulated data obtained from known input parameters; and a statistical significance test. The tests show that as many as four reproducible bond lengths may be obtained, with sufficient accuracy to distinguish between shells separated by as little as 0.3 Å. Nearest neighbour coordination N1 is accurate to within ± 0.2, but a higher degree of inaccuracy is obtained for Nj. when j ≥ 2. Some results of successful structural analyses utilisikg this powerful technique are presented.
Advances in Surface Crystallography by Multishell SEXAFS
Holmes, D. J. (Autor:in) / Batchelor, D. R. (Autor:in) / King, D. A. (Autor:in)
01.01.1988
8 pages
Aufsatz/Kapitel (Buch)
Elektronische Ressource
Englisch
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