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
DOI: https://doi.org/10.1107/S1600576722010858
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/10901
Persistent URL: http://resolver.sub.uni-goettingen.de/purl?gldocs-11858/10901
Winterer, Markus; Geiß, Jeremias, 2022: Combining reverse Monte Carlo analysis of X‐ray scattering and extended X‐ray absorption fine structure spectra of very small nanoparticles. In: Journal of Applied Crystallography, Band 56, 1: 103 - 109, DOI: 10.1107/S1600576722010858.
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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. 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.
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Schlagworte:
extended X‐ray absorption fine structureEXAFS
wide‐angle X‐ray scattering
WAXS
reverse Monte Carlo
RMC
nanocrystals
LaFeO3
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