Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles

Finite size effects in partial pair distribution functions generate artefacts in the scattering structure factor and scattering intensity. It is shown how they can be overcome using a binned version of the Debye scattering equation. Accordingly, reverse Monte Carlo simulations are used for very smal...

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Detalles Bibliográficos
Autores principales: Winterer, Markus, Geiß, Jeremias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9901930/
https://www.ncbi.nlm.nih.gov/pubmed/36777145
http://dx.doi.org/10.1107/S1600576722010858
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author Winterer, Markus
Geiß, Jeremias
author_facet Winterer, Markus
Geiß, Jeremias
author_sort Winterer, Markus
collection PubMed
description Finite size effects in partial pair distribution functions generate artefacts in the scattering structure factor and scattering intensity. It is shown how they can be overcome using a binned version of the Debye scattering equation. Accordingly, reverse Monte Carlo simulations are used for very small nanoparticles of LaFeO(3) with diameters below 10 nm to simultaneously analyse X-ray scattering data and extended X-ray absorption fine structure spectra at the La K and Fe K edges. The structural information obtained is consistent regarding local structure and long-range order.
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spelling pubmed-99019302023-02-10 Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles Winterer, Markus Geiß, Jeremias J Appl Crystallogr Research Papers Finite size effects in partial pair distribution functions generate artefacts in the scattering structure factor and scattering intensity. It is shown how they can be overcome using a binned version of the Debye scattering equation. Accordingly, reverse Monte Carlo simulations are used for very small nanoparticles of LaFeO(3) with diameters below 10 nm to simultaneously analyse X-ray scattering data and extended X-ray absorption fine structure spectra at the La K and Fe K edges. The structural information obtained is consistent regarding local structure and long-range order. International Union of Crystallography 2023-02-01 /pmc/articles/PMC9901930/ /pubmed/36777145 http://dx.doi.org/10.1107/S1600576722010858 Text en © Winterer and Geiß 2023 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Papers
Winterer, Markus
Geiß, Jeremias
Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title_full Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title_fullStr Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title_full_unstemmed Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title_short Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles
title_sort combining reverse monte carlo analysis of x-ray scattering and extended x-ray absorption fine structure spectra of very small nanoparticles
topic Research Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9901930/
https://www.ncbi.nlm.nih.gov/pubmed/36777145
http://dx.doi.org/10.1107/S1600576722010858
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