Reverse Monte Carlo modeling for local structures of noble metal nanoparticles using high-energy XRD and EXAFS

Abstract

Reverse Monte Carlo (RMC) modeling based on the total structure factor S(Q) obtained from high-energy X-ray diffraction (HEXRD) and the k3χ(k) obtained from extended X-ray absorption fine structure (EXAFS) measurements was employed to determine the 3-dimensional (3D) atomic-scale structure of Pt, Pd, and Rh nanoparticles, with sizes less than 5 nm, synthesized by photoreduction. The total structure factor and Fourier-transformed PDF showed that the first nearest neighbor peak is in accordance with that obtained from conventional EXAFS analysis. RMC constructed 3D models were analyzed in terms of prime structural characteristics such as metal-to-metal bond lengths, first-shell coordination numbers and bond angle distributions. The first-shell coordination numbers and bond angle distributions for the RMC-simulated metal nanoparticles indicated a face-centered cubic (fcc) structure with appropriate number density. Modeling disorder effects in these RMC-simulated metal nanoparticles also revealed substantial differences in bond-length distributions for respective nanoparticles.