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.

在密度泛函理论（DFT）的框架内，对n = 1-5的氧化铁簇的中性，阳离子和阴离子（Fe ₃ O ₄）_n进行了分子动力学研究，以确定最稳定的结构，并对其进行了优化。 DFT级，并为其计算了诸如绝热电离能，绝热电子亲和力，结合能，聚合能和振动频率等高能特性。我们的研究旨在激发未来的实验，并有助于理解丛簇性质的演变，以及有助于形成Fe-O键的各种配合物之间相互作用的性质。