Assembling antiferromagnetic (AFM) clusters is perhaps an effective way to construct AFM materials to meet the increasing demand for micro/nano spintronic devices, which promotes the exploration of AFM clusters. Herein, we unveil the structural evolution, electronic, and AFM properties of Cr2Pbn (n = 3–20) clusters based on density functional theory (DFT) calculations. It is found that the Cr impurities prefer the central axis positions of the skeleton in these Cr2Pbn (n = 3–20) clusters. For sizes n ≤ 6, their structures are exohedral structures with the two Cr atoms exposed outside, endohedral Cr@Pbn configuration with one Cr atom interior appears at size 7, and the resulting endohedral structure is then gradually covered by the additional Pb atoms to form endohedral Cr2@Pbn structures for n = 15–20. All Cr2Pbn clusters are antiferromagnets, except for the ferrimagnetic Cr2Pb11 with a net magnetic moment of 2 μB. The discovered stable Cr2Pb17 cluster can assemble into dimers and trimers while maintaining its geometric structure and AFM properties, indicating the potential of becoming structural units for cluster‐assembled AFM materials.

中文翻译：

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揭示 Cr2Pbn （n = 3–20） 团簇的反铁磁特性


组装反铁磁 （AFM） 簇可能是构建 AFM 材料的一种有效方法，以满足对微/纳米自旋电子器件日益增长的需求，从而促进了 AFM 簇的探索。在本文中，我们基于密度泛函理论 （DFT） 计算揭示了 Cr2Pbn （n = 3–20） 团簇的结构演变、电子和 AFM 特性。研究发现，Cr 杂质在这些 Cr2Pbn （n = 3–20） 簇中更喜欢骨架的中心轴位置。对于尺寸为 n ≤ 6，它们的结构是外面体结构，两个 Cr 原子暴露在外面，具有一个 Cr 原子内部的内面体Cr@Pbn构型出现在尺寸为 7 处，然后得到的内面体结构逐渐被额外的 Pb 原子覆盖，形成 n = 15-20 的内面体Cr2@Pbn结构。所有 Cr2Pbn 簇都是反铁磁体，除了净磁矩为 2 μB 的亚铁磁 Cr2Pb11。发现的稳定 Cr2Pb17 团簇可以在保持其几何结构和 AFM 特性的同时组装成二聚体和三聚体，这表明有可能成为团簇组装 AFM 材料的结构单元。