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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reaction-induced magnetic transition in Mn2 dimers
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Reaction-induced magnetic transition in Mn2 dimers

机译：Mn2二聚体中反应诱导的磁跃迁

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摘要

The magnetic coupling between Mn atoms in Mn2 dimers embedded in a rare gas matrix is antiferromagnetic but undergoes ferromagnetic transitionat a higher temperature or when ionized to the Mn2+ state. By use of density functional theory and hybrid functional for exchangecorrelation potentials, we show that ferromagnetic transition can also be induced when Mn2 reacts with Cl and/or BO2. Because of their highly electronegative character, both Cl and BO2 draw electrons from the Mn2 dimer leaving it in a positively charged state. The resulting shrinkage in the Mn-Mn bond brought about by the removal of an antibonding electron causes the magnetic transition. We further show that the coupling between Mn atoms remains ferromagnetic when two Mn2Cl units are allowed to interact with each other. The ability to induce a magnetic transition through a chemical reaction provides a way to synthesize new magnetic materials.
机译：嵌入稀有气体基质中的Mn2二聚体中Mn原子之间的磁耦合是反铁磁的，但在较高温度下或当离子化为Mn2 +态时会发生铁磁跃迁。通过使用密度泛函理论和混合泛函的交换相关电位，我们表明当Mn2与Cl和/或BO2反应时，也可以诱导铁磁跃迁。由于Cl和BO2的高度负电性，它们都从Mn2二聚体中吸取电子，使之保持带正电状态。由于去除反键电子而导致的Mn-Mn键收缩导致磁性跃迁。我们进一步表明，当两个Mn2Cl单元彼此相互作用时，Mn原子之间的偶联仍保持铁磁性。通过化学反应诱导磁性跃迁的能力提供了一种合成新磁性材料的方法。

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