Combining reverse Monte Carlo analysis of X‐ray scattering and extended X‐ray absorption fine structure spectra of very small nanoparticles. Issue 1 (23rd December 2022)

• Record Type: Journal Article
• Authors: Winterer, Markus; Geiß, Jeremias
• Is Part Of: Journal of applied crystallography. Volume 56:Issue 1(2023)
• Page Start: 103
• Page End: 109
• Publication Date: 2022-12-23
• Subjects: extended X‐ray absorption fine structure -- EXAFS -- wide‐angle X‐ray scattering -- WAXS -- reverse Monte Carlo -- RMC -- nanocrystals -- LaFeO3; Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576722010858
• Languages: English
• ISSNs: 0021-8898

Abstract

Abstract : Computing scattering intensity using the Debye scattering equation after binning interatomic distances avoids finite size artefacts and is efficient enough for simultaneous refinement of scattering data and extended X‐ray absorption spectra by reverse Monte Carlo simulations. Abstract : 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 LaFeO3 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.