Investigation of Fe2O3 Clusters: a first-principles study

ORAL

Abstract

Fe2O3 clusters exhibit a broad range of configurations with unique geometric arrangements and surface terminations, making them suitable for different purposes. The stability and reactivity of (Fe2O3)n clusters, ranging from n=2 to 6, are studied here using molecular dynamics simulations, genetic algorithms, and density functional theory (DFT) to understand their atomic-scale details. In particular, the distribution of the magnetic moment is investigated in detail. The identified clusters possess distinctive electronic properties that make them promising candidates for various applications such as catalysis, sensor technology, and energy storage.

Presenters

  • Anders Hellman

    Chalmers Univ of Tech

Authors

  • Anders Hellman

    Chalmers Univ of Tech