Designing the novel cluster units is a major concern in the cluster assembled materials. With the aid of particle swarm optimization algorithm and density functional theory calculations, we have identified the geometric and electronic structures of 13-atom Mg _n Li_12−n Sc (n = 1–8) nanoclusters. The icosahedral structures are discovered as their respective global minima except Mg₈Li₄Sc, of which the cage structure is destroyed due to a magnesium atom outside the external metal cage. As the magnesium atoms increases, there is a sharp energy drop thereafter Mg₅Li₇Sc, and a large gain energy in Mg _n Li_12−n Sc (n = 3–5) is indicative of their especial stability. Molecular orbital analysis shows that the high stable clusters have the characteristics of magnetic superatoms. Then, the second stable magnetic cluster of Mg₄Li₈Sc is chosen as a possible building unit and the five-membered face-sharing motif is adopted. Mg₄Li₁₃Sc₂ with the supermolecular properties are successfully constructed. Though the outer cage doped, this could to be a useful way to form the magnetic superatoms. Our findings further enrich building units that may aid in developing cluster-materials and tailoring their properties.

设计新颖的簇单元是簇组装材料中的一个主要问题。借助粒子群优化算法和密度泛函理论计算，我们已经确定了 13 原子 Mg _n Li _{12− n} Sc ( n = 1–8) 纳米团簇的几何和电子结构。二十面体结构被发现是它们各自的全局最小值，除了 Mg ₈ Li ₄ Sc，由于外部金属笼外的镁原子，其笼结构被破坏。随着镁原子的增加，Mg ₅ Li ₇ Sc之后的能量急剧下降，而 Mg _n Li _{12− 的}增益能量大 _n Sc ( n = 3–5) 表明它们特别稳定。分子轨道分析表明，高稳定团簇具有磁性超原子的特性。然后，选择第二个稳定的 Mg ₄ Li ₈ Sc磁性团簇作为可能的构建单元，并采用五元共享基序。成功构建了具有超分子特性的Mg ₄ Li ₁₃ Sc ₂。尽管外笼掺杂，但这可能是形成磁性超原子的有用方法。我们的发现进一步丰富了可能有助于开发集群材料和定制其特性的建筑单元。