Exploring the Magnetic Properties of the Largest Single-Molecule Magnets.,The Journal of Physical Chemistry Letters

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Exploring the Magnetic Properties of the Largest Single-Molecule Magnets.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-04-30 , DOI: 10.1021/acs.jpclett.0c00020
Henry F Schurkus ₁ , Dianteng Chen ₂ , Matthew J O'Rourke ₁ , Hai-Ping Cheng ₂ , Garnet Kin-Lic Chan ₁

Affiliation

The giant {Mn70} and {Mn84} wheels are the largest nuclearity single-molecule magnets synthesized to date, and understanding their magnetic properties poses a challenge to theory. Starting from first-principles calculations, we explore the magnetic properties and excitations in these wheels using effective spin Hamiltonians. We find that the unusual geometry of the superexchange pathways leads to weakly coupled {Mn7} subunits carrying an effective S = 2 spin. The spectrum exhibits a hierarchy of energy scales and massive degeneracies, with the lowest-energy excitations arising from Heisenberg-ring-like excitations of the {Mn7} subunits around the wheel. We further describe how weak longer-range couplings can select the precise spin ground-state of the Mn wheels out of the nearly degenerate ground-state band.

中文翻译：

探索最大的单分子磁体的磁性能。

巨大的{Mn70}和{Mn84}轮是迄今为止合成的最大核能单分子磁体，了解它们的磁特性对理论提出了挑战。从第一性原理计算开始，我们使用有效的自旋哈密顿量研究了这些车轮的磁性能和励磁。我们发现超交换途径的不寻常几何形状导致携带有效S = 2自旋的弱耦合{Mn7}亚基。光谱显示出能量尺度和大量简并性的层次结构，最低能量的激发来自车轮周围{Mn7}亚基的Heisenberg环状激发。我们进一步描述了弱的远程联轴器如何从几乎简并的基态带中选择Mn轮的精确自旋基态。

更新日期：2020-04-24

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