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 k ³ χ(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

SUBMITTER: Harada M 

PROVIDER: S-EPMC9071934 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature