Abstract
AbstractThe ground‐state structures of europium‐doped Si nanocluster and their anions EuSin0/− (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 EuSin0/− (n = 11‐18) hardly participate in bonding, resulting the total magnetic moments are 7 and 8 μB, respectively. The highest occupied molecular orbital‐lowest unoccupied molecular orbital gap and average bond energies of EuSin0/− (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.
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