Abstract

Quantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe₂O₂ and Fe₂O₄ clusters with diatomic H₂ and O₂ molecules in the gas phase have been performed by the density functional theory method in the generalized gradient approximation using the triple-zeta basis set. The trends in changes in the binding energy of H₂ and O₂ molecules with Fe₂O₂ and Fe₂O₄ clusters depending on the number of oxygen atoms have been found. It has been demonstrated that in two of the four reactions considered, the total spins of the initial reagents and final products do not coincide, that is, spin relaxation occurs. It has been concluded that nanoparticles based on Fe₂O₄ clusters can be used as sensors for detecting H₂ and O₂ molecules.

中文翻译：

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Fe2O2 和 Fe2O4 团簇与 H2 和 O2 分子相互作用的非经验模型

摘要

采用密度泛函理论方法对气相中Fe ₂ O ₂和 Fe ₂ O ₄团簇与双原子 H ₂和 O ₂分子相互作用形成的化合物的几何结构和电子结构进行了量子化学计算。使用三重 zeta 基组的广义梯度近似。_{已经发现H 2}和O ₂分子与Fe ₂ O ₂和Fe ₂ O ₄簇的结合能根据氧原子的数量而变化的趋势。已经证明，在所考虑的四个反应中的两个中，初始试剂和最终产物的总自旋不重合，即发生自旋弛豫。已经得出结论，基于Fe ₂ O ₄簇的纳米颗粒可以用作检测H ₂和O ₂分子的传感器。