Oxidation-State Dynamics and Emerging Patterns in Magnetite.

ABSTRACT: Magnetite is an important mineral with many interesting applications related to its magnetic, electrical, and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion dynamics at relevant temperatures, time, and length scales. We present a hybrid Monte Carlo/molecular dynamics (MC/MD) method based on iron oxidation-state swapping for accurate atomistic modeling of bulk magnetite, magnetite surfaces, and nanoparticles that captures the complex ionic dynamics. By comparing the oxidation-state patterns with those obtained from density functional theory, we confirmed the accuracy of our approach. Lattice distortions leading to the stabilization of excess charges and a critical surface thickness at which the oxidation states

SUBMITTER: Gursoy E 

PROVIDER: S-EPMC10405268 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature