Characterization of Shape and Monodispersity of Anisotropic Nanocrystals through Atomistic X‑ray Scattering Simulation

Nanocrystals with anisotropic shape and high uniformity are now commonly produced as a result of significant advances in synthetic control. In most cases, the morphology of such materials is characterized only by electron microscopy, which makes the extraction of statistical information laborious and subject to bias. In this work, we describe how X-ray scattering patterns in conjunction with Debye formula simulations can be used to provide accurate atomisitic models for ensembles of anisotropic nanocrystals to complement and extend microscopic studies. Methods of sample preparation and measurement conditions are also discussed to provide appropriate experimental data. The scripts written to implement the Debye function are provided as a tool to allow researchers to obtain atomisitic models of nanocrystals.