Reverse Monte Carlo study of spherical sample under non-periodic boundary conditions: The structure of Ru nanoparticles based on x-ray diffraction data

A new method to fit experimental diffraction data with non-periodic structure models for spherical particles was implemented in the reverse Monte Carlo simulation code. The method was tested on x-ray diffraction data for ruthenium (Ru) nanoparticles approximately 5.6 nm in diameter. It was found that the atomic ordering in the ruthenium nanoparticles is quite distorted, barely resembling the hexagonal structure of bulk Ru. The average coordination number for the bulk decreased from 12 to 11.25. A similar lack of structural order has been observed with other nanoparticles (e.g. Petkov et al 2008 J. Phys. Chem. C 112 8907-11) indicating that atomic disorder is a widespread feature of nanoparticles less than 10 nm in diameter.