Integrated Computational and Experimental Structure Refinement for Nanoparticles

Determining the three-dimensional
(3D) atomic structure of nanoparticles
is critical to identifying the structures controlling their properties.
Here, we demonstrate an integrated genetic algorithm (GA) optimization
tool that refines the 3D structure of a nanoparticle by matching forward
modeling to experimental scanning transmission electron microscopy
(STEM) data and simultaneously minimizing the particle energy. We
use the tool to create a refined 3D structural model of an experimentally
observed ∼6000 atom Au nanoparticle.