The equilibrium geometries and stabilities of bimetallic Be_nSn_n (n=1 – 5) and Be_2nSn_n (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing and the energies ordered via single‐point Quadratic Configuration Interaction (QCISD(T)) calculations evaluated at the optimized B3LYP geometries. Tridimensional highly symmetric structures were generally found as the most stable ones. They have much more in common with the beryllium silicides and germanides than with the carbides. In the larger clusters, a trend to form beryllium sub‐structures capped by tin atoms was observed. The bonding between Be and Sn is largely covalent in character, which suggests that there exist the possibility of obtaining larger structures with novel properties and potential for the development of new materials.

中文翻译：

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DFT研究BenSnn（n = 1 – 5）和Be2nSnn（n = 1 – 4）团簇的结构和稳定性。

双金属Be _n Sn _n（n = 1 – 5）和Be _{2 n} Sn _n（n= 1 – 4）通过DFT计算研究了聚类。使用DFT蒙特卡洛模拟退火对簇的几何形状进行了优化，并通过优化的B3LYP几何对通过单点二次配置相互作用（QCISD（T））计算得到的有序能量进行了评估。三维高度对称的结构通常被认为是最稳定的结构。它们与铍硅化物和锗化物的共同点远多于碳化物。在较大的团簇中，观察到了形成被锡原子覆盖的铍子结构的趋势。Be和Sn之间的键合在性质上是共价键，这表明存在获得具有新特性和开发新材料潜力的较大结构的可能性。