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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Collective Superexchange and Exchange Coupling Constants in the Hydrogenated Iron Oxide Particle Fe8O12H8
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Collective Superexchange and Exchange Coupling Constants in the Hydrogenated Iron Oxide Particle Fe8O12H8

机译：氢化氧化铁颗粒Fe8O12H8中的集体超细和交换耦合常数

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Motivated by the fact that Fe2O3 nanoparticles are used in the treatment of cancer, we have examined the role of ligands on the magnetic properties of these particles by focusing on (Fe2O3)(4) as a prototype system with H as ligands. Using the Broken-Symmetry Density Functional Theory, we observed a strong collective superexchange in the hydrogenated Fe8O12H8 cluster. The average antiferromagnetic exchange coupling constant between the four iron-iron oxo-bridged pairs was found to be-178 cm(-1), whereas coupling constants between hydroxo-bridged pairs were much smaller. We found that despite the apparent symmetry of the iron atom framework, it is not reasonable to assume this symmetry when fitting the exchange coupling constants. We also analyzed the geometrical and magnetic properties of Fe8O12Hn for n = 0-12 and found that hydrogenating oxo-bridges would generally inhibit the Fe-O-Fe antiferromagnetic superexchange interactions. Antiferromagnetic lowest total energy states become favorable only when specific distributions of hydrogen atoms are realized. The (HO)(4)-Fe-4(all spin-up)-O-4-Fe-4(all spindown)-(OH)(4) configuration in Fe8O12H8 presents such an example. This symmetric configuration can be diatomic system. considered a super
机译：通过Fe2O3纳米颗粒用于治疗癌症的事实，我们研究了配体通过聚焦（Fe 2 O 3）（4）作为具有H作为配体的原型系统的这些颗粒磁性的作用。使用破碎对称密度函数理论，我们在氢化Fe8O12H8簇中观察到一个强大的集体超声。发现四个铁铁氧桥接对之间的平均反铁磁交换耦合常数为-178cm（-1），而氢桥对之间的常数小得多。我们发现，尽管铁原子框架的表观对称性，但在拟合交换耦合常数时，假设这种对称性是不合理的。我们还分析了Fe8O12HN的几何和磁性，对于n = 0-12，发现氢化的氧代桥通常抑制Fe-O-Fe反铁磁性超声相互作用。仅当实现氢原子的特定分布时，反铁磁最低总能量状态变得有利。 （4）-FE-4（全部旋转）-O-4-Fe-4（全部Spindown） - （OH）（4）配置在Fe8O12H8中呈现这样的示例。这种对称配置可以是硅原型。被认为是超级的

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