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<p>Assembling clusters exhibiting antiferromagnetic (AFM) coupling presents a promising strategy for constructing AFM materials, which promotes the design and exploration of more novel AFM clusters. Herein, we report the discovery of CrMnSn<sub><i>x</i></sub> (<i>x</i> = 3–20) clusters exhibiting AFM coupling using a hybrid global optimization algorithm coupled with density functional theory (DFT) calculations. The results reveal preferential encapsulation of Cr/Mn atoms within Sn-dominated frameworks, with structural evolution observed across sizes: at <i>x</i> = 8, Mn encapsulation coexists with Cr surface exposure; role reversal occurs at <i>x</i> = 10 (Cr encapsulated, Mn surface-exposed); ultimately at <i>x</i> = 15, both transition metals become fully encapsulated. It is found that the two transition metals consistently demonstrate opposite magnetic moments within CrMnSn<sub><i>x</i></sub> (<i>x</i> = 3–20) clusters. Furthermore, the stable CrMnSn<sub>17</sub> cluster can form dimers without significant distortion of either the geometric structure or the AFM magnetic properties of the monomeric units, demonstrating its potential as a building block for AFM materials.</p>

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Unveiling the structural, electronic, and magnetic properties of CrMnSnx (x = 3–20) clusters

  • 期刊论文

  • 发表日期：

    2025年11月24日

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  • Gen Liu,
  • Kai Wang

摘要

Assembling clusters exhibiting antiferromagnetic (AFM) coupling presents a promising strategy for constructing AFM materials, which promotes the design and exploration of more novel AFM clusters. Herein, we report the discovery of CrMnSnx (x = 3–20) clusters exhibiting AFM coupling using a hybrid global optimization algorithm coupled with density functional theory (DFT) calculations. The results reveal preferential encapsulation of Cr/Mn atoms within Sn-dominated frameworks, with structural evolution observed across sizes: at x = 8, Mn encapsulation coexists with Cr surface exposure; role reversal occurs at x = 10 (Cr encapsulated, Mn surface-exposed); ultimately at x = 15, both transition metals become fully encapsulated. It is found that the two transition metals consistently demonstrate opposite magnetic moments within CrMnSnx (x = 3–20) clusters. Furthermore, the stable CrMnSn17 cluster can form dimers without significant distortion of either the geometric structure or the AFM magnetic properties of the monomeric units, demonstrating its potential as a building block for AFM materials.