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 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.

Automated summary

This study overcomes the finite size effects in partial pair distribution functions using a binned version of the Debye scattering equation. Reverse Monte Carlo simulations were performed on very small nanoparticles of LaFeO3 with diameters below 10 nm to analyze X-ray scattering data and extended X-ray absorption fine structure spectra at the La K and Fe K edges simultaneously. The results provide consistent structural information regarding local structure and long-range order.