Molecular dynamics and electronic structure study of neutral, cationic and anionic (Fe3O4)1–5 clusters

Abstract A molecular dynamics study within the framework of density functional theory (DFT) was performed on neutral, cationic, and anionic (Fe3O4)n with n = 1–5 iron oxide clusters to determine the most stable structures, which were optimized at the DFT level, and for which energetic properties such as adiabatic ionization energies, adiabatic electron affinity, binding energies, polymerization energies, and vibrational frequencies were calculated. Our study aims to motivate future experiments, and to contribute to the understanding of the evolution of the clusteŕs properties, and to the nature of interactions of the variety of complexes that Fe O bonds can form.