An isolated Co₆Se₈(PEt₃)₆ cluster is non-magnetic; however, we find that a magnetic unit can be formed by fusing two Co₆Se₈(PEt₃)₅ superatoms into a [Co₆Se₈(PEt₃)₅]₂ dimer. Theoretical studies indicate that the dumbbell-shaped [Co₆Se₈(PEt₃)₅]₂ dimer has a spin moment of 2μ_B, and the spin density is primarily localized at the interfacial Co-sites where two clusters are fused into a dimer. The dimer has a low ionization energy of 4.17 eV, allowing the dimer to donate charge to C₇₀ during the formation of a cluster assembled material, as seen in recent experiments by Nuckolls and co-workers. The donation of charge causes the dimer's magnetic moment to drop from 2μ_B to 1μ_B. We hypothesize that adding electrons to the dimer, such as doping impurities to the crystal lattice, may enhance the magnetic moment by neutralizing the charged cluster. This reveals a strategy for stabilizing magnetic moments in ligated cluster assemblies.

中文翻译：

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融合超原子团簇中的界面磁性 [Co6Se8(PEt3)5]2

孤立的 Co ₆ Se ₈ (PEt ₃ ) ₆簇是非磁性的；然而，我们发现通过将两个 Co ₆ Se ₈ (PEt ₃ ) ₅超原子融合成 [Co ₆ Se ₈ (PEt ₃ ) ₅ ] ₂二聚体，可以形成磁性单元。理论研究表明，哑铃形[Co ₆ Se ₈ (PEt ₃ ) ₅ ] ₂二聚体的自旋矩为2 μ _B，并且自旋密度主要位于两个簇融合成二聚体的界面共位点。该二聚体具有 4.17 eV 的低电离能，允许二聚体在形成簇组装材料期间向 C ₇₀提供电荷，如 Nuckolls 及其同事最近的实验所示。电荷的捐赠导致二聚体的磁矩从 2 μ _B下降到 1 μ _B。我们假设向二聚体添加电子，例如向晶格中掺杂杂质，可以通过中和带电簇来增强磁矩。这揭示了一种稳定连接簇组件中磁矩的策略。