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- Title
Structural and electronic properties of uranium-encapsulated AU<sub>14</sub> cage.
- Authors
Yang Gao; Xing Dai; Seung-gu Kang; Jimenez-Cruz, Camilo Andres; Minsi Xin; Yan Meng; Jie Han; Zhigang Wang; Ruhong Zhou
- Abstract
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.
- Subjects
ENCAPSULATION (Catalysis); DENSITY functional theory; FUNCTIONAL analysis; URANIUM compounds synthesis; MOLECULAR structure of uranium compounds
- Publication
Scientific Reports, 2014, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep05862