Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach

被引：18

作者：

Martini, A. ^{[1
,3
]}

Bugaev, A. L. ^{[1
,7
]}

Guda, S. A. ^{[1
,2
]}

Guda, A. A. ^{[1
]}

Priola, E. ^{[3
,4
]}

Borfecchia, E. ^{[3
]}

Smolders, S. ^{[5
,6
]}

Janssens, K. ^{[5
,6
]}

De Vos, D. ^{[5
,6
]}

Soldatov, A., V ^{[1
]}

机构：

[1] Southern Fed Univ, Smart Mat Res Inst, Rostov Na Donu 344090, Russia

[2] Southern Fed Univ, Inst Math Mech & Comp Sci, Rostov Na Donu 344090, Russia

[3] Univ Torino, Dept Chem, I-10125 Turin, Italy

[4] Univ Turin, Interdept Ctr Crystallog, CrisDi, Via P Giuria 7, I-10125 Turin, Italy

[5] Katholieke Univ Leuven, Dept Microbial & Mol Syst M2S, B-3001 Leuven, Belgium

[6] Katholieke Univ Leuven, Ctr Membrane Separat Adsorpt Catalysis & Spect Su, B-3001 Leuven, Belgium

[7] Russian Acad Sci, Southern Sci Ctr, Rostov Na Donu 344006, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 125卷 / 32期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会;

关键词：

BUCKLED CRYSTALLINE-STRUCTURE; BODY DISTRIBUTION-FUNCTIONS; AQUEOUS-SOLUTIONS; CONDENSED MATTER; SPECTROSCOPY; EXAFS; DICYANOAURATE;

D O I：

10.1021/acs.jpca.1c03746

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel approach for the analysis of extended X-ray absorption fine structure (EXAFS) spectra is developed exploiting an inverse machine learning-based algorithm. Through this approach, it is possible to explore and account for, in a precise way, the nonlinear geometry dependence of the photoelectron backscattering phases and amplitudes of single and multiple scattering paths. In addition, the determined parameters are directly related to the 3D atomic structure, without the need to use complex parametrization as in the classical fitting approach. The applicability of the approach, its potential and the advantages over the classical fit were demonstrated by fitting the EXAFS data of two molecular systems, namely, the KAu (CN)(2) and the [RuCl2(CO)(3)](2) complexes.

引用

页码：7080 / 7091

页数：12

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