The ground‐state structures of europium‐doped Si nanocluster and their anions EuSi_n^0/− (n = 11‐18) are verified by using the ABCluster unbiased global search technique married with density functional theory methods and matching of simulated and experimental photoelectron spectroscopy. The results revealed that structural growth pattern for neutral and anionic nanoclusters is from Eu‐substitutional to Eu‐linked structure starting from n = 13 and 12, respectively. The natural population analysis showed that the 4f electrons of Eu atom in EuSi_n^0/− (n = 11‐18) hardly participate in bonding, resulting the total magnetic moments are 7 and 8 μ_B, respectively. The highest occupied molecular orbital‐lowest unoccupied molecular orbital gap and average bond energies of EuSi_n^0/− (n = 11‐18) have also been calculated respectively to examine their thermodynamic and chemical stability. The result showed that EuSi₁₅ nanocluster possesses good thermodynamic and chemical stability, which may make it as the most suitable building blocks for novel functional nanomaterials.

中文翻译：

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纳米级EuSin0 /-（n = 11-18）团簇的链接结构和电子性质

通过使用ABCluster无偏全局搜索技术与密度泛函理论方法相结合以及模拟和实验光电子能谱的匹配，验证了do掺杂的Si纳米簇及其阴离子EuSi _n ^{0 /-}（n = 11-18）的基态结构。。结果表明，中性和阴离子纳米团簇的结构生长模式分别从Eu取代到Eu连接结构，分别从n = 13和12开始。自然种群分析表明，4个˚F铕原子的电子在EUSI _Ñ ^{0 / -}（N = 11-18）几乎不参与键合，而产生的总磁矩7和8μ_乙， 分别。还分别计算了EuSi _n ^{0 /-}（n = 11-18）的最高占据分子轨道-最低未占据分子轨道间隙和平均键能，以检查它们的热力学和化学稳定性。结果表明，EuSi ₁₅纳米团簇具有良好的热力学和化学稳定性，可能使其成为新型功能纳米材料的最合适构建基。