文章基本信息

标题：Structural and electronic properties of uranium-encapsulated Au₁₄ cage
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作者：Yang Gao ; Xing Dai ; Seung-gu Kang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep05862
出版社：Springer Nature
摘要：The structural properties of the uranium-encapsulated nano-cage U@Au₁₄ are predicted using density functional theory. The presence of the uranium atom makes the Au₁₄ structure more stable than the empty Au₁₄-cage, with a triplet ground electronic state for U@Au₁₄. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au₁₄ mainly originate from the 5f shell of the U atom after charge transfer. Meanwhile, the bonding orbitals and charge population indicate that the designed U@Au₁₄ nano-cage structure is stabilized by ionocovalent interactions. The current findings provide theoretical basis for future syntheses and further study of actinide doped gold nanoclusters, which might subsequently facilitate applications of such structure in radio-labeling, nanodrug carrier and other biomedical applications.