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Description
Reverse Monte Carlo (RMC) simulations enable the analysis of X-ray Scattering (XS) data as well as Extended X-ray Absorption Fine Structure (EXAFS) spectra data via partial pair distribution (pPDF) functions obtained from a physical, structural model. In case of nanoparticles and scattering data this approach suffers from the termination of the pPDF’s due to the finite size of the particles. This produces artifacts in the computed scattering intensity due to the long-range probing distance of scattering which are eliminated by using the Debye scattering equation (DSE) for computing the scattering intensity from a particle model. Computational efficiency is provided by binning the distance distribution of atom pairs in the DSE. Simultaneous refinement of XS data and EX-AFS spectra of small nanoparticles are thus enabled using a mutual structural model. This method allows the self-consistent extraction of complementary information on local structure contained in EXAFS and long-range order in XS data. In this contribution we describe this novel method using XS and EXAFS data of nanocrystalline LaFeO3 [1]. Additionally, results for SnO2 are presented.
[1] M. Winterer and J. Geiß, Combining reverse Monte Carlo analysis of X-ray scattering and extended X-ray absorption fine structure spectra of very small nanoparticles, J. Appl. Cryst. 56 (2023) pp. 7; doi.org/10.1107/S1600576722010858
