Structural and electronic properties of uranium-encapsulated Au ₁₄ cage

The structural properties of the uranium-encapsulated nano-cage U@Au ₁₄ 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@Au ₁₄′. 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@Au ₁₄ 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.