Key Role of Frustration in Suppression of Magnetization Blocking in Single-Molecule Magnets
Key Role of Frustration in Suppression of Magnetization Blocking in Single-Molecule Magnets
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DOI：
10.1021/jz4017206
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发表时间：
2013-11-07
影响因子：
5.7
通讯作者：
Chibotaru, Liviu F.
中科院分区：
文献类型：
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作者：
Vieru, Veacheslav;Ungur, Liviu;Chibotaru, Liviu F.
对一系列内面体富勒烯DySc3-N@C-80(n=1，2，3)进行了最新的从头计算，并从第一性原理描述了它们的各向异性磁性。与普遍预期的高核度(N)分子表现出更好的磁阻隔性能相反，我们预测Dy3N@C-80由于其受挫基态而成为相对较弱的单分子磁体。这一发现与一般的多核磁性分子有关，表明了磁挫败在抑制单分子磁体中的磁化阻塞方面所起的关键作用。
State-of-the-art ab initio calculations of a series of endohedral fullerenes DynSc3-N@C-80 (n = 1,2,3) are performed, and their anisotropic magnetic properties are described from the first principles. Contrary to general expectation that molecules of higher nuclearity (n) exhibit better magnetic blocking properties, we predict Dy3N@C-80 to be a relatively weak single-molecule magnet due to its frustrated ground state. This finding, relevant to polynuclear magnetic molecules in general, demonstrates the crucial role played by magnetic frustration in the suppression of magnetization blocking in single-molecule magnets.