Here we discussed the plausible formation of the Cu₁₀Ru cluster as a superatomic specie accounted for its 1S²1P⁶1D¹⁰ shell order. By stochastic structure search on Cu₁₀Ru clusters, we found six low-lying cluster isomers with ΔE values from 0.0 to 4.7 kcal∙mol above the ground state denoting an endohedral motif with the Ru dopant inside the Cu₁₀ cage. By using molecular dynamics simulations we found a clear trend of encapsulation of the Ru atom at low temperatures. These results are useful for further rationalization and design of novel spherical superatoms expanding the libraries of stable endohedral clusters.

中文翻译：

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在寻找小的Cu-Ru原子上精确的超原子。Cu ₁₀ Ru团簇为稳定的18- ve内膜结构

在这里，我们讨论了作为其1S ² 1P ⁶ 1D ¹⁰壳阶的超原子物种可能形成的Cu ₁₀ Ru团簇。通过对Cu ₁₀ Ru团簇的随机结构搜索，我们发现6个低洼团簇异构体，其ΔE值比基态高0.0至4.7 kcal∙mol，表示Cu ₁₀笼内有Ru掺杂物的内面体基序。通过使用分子动力学模拟，我们发现了Ru原子在低温下封装的明显趋势。这些结果可用于进一步合理化和设计新型球形超原子，从而扩展稳定的内面簇的库。