绘制具有最大磁各向异性的钴化学空间新区域：一项计算高通量研究
Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study
AI总结：
本研究通过高通量计算与多参考从头算方法筛选约15000个新型Co(II)配合物，发现逾100种高磁各向异性候选物，并证明高配位结构也可突破单分子磁体性能。
摘要：
磁各向异性会减缓磁弛豫，并在永磁体设计中发挥重要作用。尤其是 Co(II) 配位化合物，在低配位环境下表现出较大的磁各向异性，并已被用作单分子磁体原型。然而，目前对钴广阔化学空间的采样仍然有限，这可能掩盖了实现大磁各向异性的其他化学路径。在此，我们对 Co(II) 的化学空间进行计算高通量探索，以寻找新的单分子磁体。我们自动组装了约 15000 个多样的新型 Co(II) 配合物，并使用多参考从头算方法对其进行全面表征。超过 100 种化合物表现出与已知领先化合物相当或更大的磁各向异性。对这些结果的分析表明，具有破纪录磁各向异性的化合物也可以在配位数为四或更高时实现，从而超越了已确立的二配位线性配合物范式。
英文摘要：
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of Cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of about 15000 novel complexes of Co(II) and fully characterize them with multi-reference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes.
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