A DFT Study of Iron-Oxide Nanoparticle Ground-State Geometries

Density Functional Theory was used to construct a ground state configuration for Fe203, or maghemite. The bipyramidal structure that resulted from a numerical optimization scheme was computationally stable with a lower energy than individual (free) components of the molecule. These stable bipyramids form a basic building block to generate iron-oxide nanoparticles. The primary focus of the study is understanding appropriate input geometries and using proper basis sets to model the real system, and to approximate possible reaction kinetics with other compounds.