The Hume-Rothery alloy phases of the main-group elements are rather rare, of which the phase stability mechanisms are decided by the electronic effects. The intermetallic compound Be-Pt alloy is a member of this family, but structural and electronic characters of them at nanometer scale still remain unclear. In this work, the geometric structures, stabilities and electronic properties of Be_nPt clusters (n = 1-10) are first investigated using the method combining the genetic algorithm with density function theory (DFT). Benchmark calculations indicate that the PBE-D3 functional is reliable in predicting the energetic sequences of four isomers of Be₄Pt cluster compared to the high-level coupled cluster method. In general, the most structures of the alloy clusters can be obtained by replacing one beryllium atom in the pure beryllium (Be_m, m = 2-11) clusters with a Pt atom. We found that the Be₄Pt and Be₁₀Pt clusters are two very stable 8e/20e superatoms in this series, respectively, where the electronic structure of Pt atom is d¹⁰. Analyses of electrostatic potential surfaces show that these two clusters have significant σ-holes with most positive potential regions, which can be seen as binding sites with Lewis bases. When a CO molecule is adsorbed on the superatom clusters, the C=O stretching frequency has a large red-shift and the bond length is slightly elongated, due to the electrons of the clusters transfer to the anti-bond π orbital of CO. This work gives inferences for further understanding structural characters of the binary alloy from the nanoscale view.

主族元素的休姆-拉氏合金相很少见，其相稳定机制由电子效应决定。金属间化合物Be-Pt合金是该族的一员，但是它们在纳米级的结构和电子特性仍然不清楚。在这项工作中，首先使用遗传算法和密度泛函理论（DFT）相结合的方法研究了Be _n Pt团簇（n = 1-10）的几何结构，稳定性和电子性质。基准计算表明，PBE-D3官能团在预测Be ₄的四个异构体的能量序列方面是可靠的Pt群集与高级耦合群集方法相比。通常，通过用Pt原子替换纯铍（Be _m，m = 2-11）簇中的一个铍原子，可以获得大多数的合金簇结构。我们发现Be ₄ Pt和Be ₁₀ Pt团簇分别是该系列中的两个非常稳定的8e / 20e超原子，其中Pt原子的电子结构为d ¹⁰。静电势表面的分析表明，这两个簇具有显着的σ孔，具有最大的正电势区域，可以视为与Lewis碱的结合位点。当CO分子吸附在超原子团簇上时，由于团簇的电子转移到CO的反键π轨道上，C = O的拉伸频率具有较大的红移并且键长略微延长。这项工作为从纳米尺度进一步理解二元合金的结构特征提供了推论。