Amplitudes and phases of electron scattering in polyatomic systems for the structural analysis of disordered, amorphous, and nanosized materials via EXAFS spectroscopy

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• 作者：L. A. Avakyan ; N. V. Bulat…
• 刊名：Bulletin of the Russian Academy of Sciences: Physics
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：80
• 期：11
• 页码：1347-1349
• 全文大小：
• 刊物类别：Physics and Astronomy
• 刊物主题：Nuclear Physics, Heavy Ions, Hadrons;
• 出版者：Allerton Press
• ISSN：1934-9432
• 卷排序：80

文摘

The results from developing and testing a software package for calculating the amplitudes and phases of electron scattering in polyatomic systems are presented. The potential with which an excited electron moves in a medium is constructed using the muffin-tin approximation with Hartree–Fock exchange interaction. Tests of the package for metals, oxides, and iron-bearing water sulphate solutions show that structural parameters can be derived with high degrees of accuracy (the error for interatomic distances is ~0.01 Å; for coordination numbers, it is ~7%). Using the developed approach and software, analysis of the Ag K-EXAFS spectra of silver nanoparticles in silica glass allow us to determine the average structural parameters of Ag–O and Ag–Ag bonds.