title: Structural and electronic properties of uranium-encapsulated Au₁₄ cage.
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.
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Yang
authors: Y
authors: Gao
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Xing
authors: X
authors: Dai
authors: Computational Biology Center, IBM Thomas J. Watson Research Center, Yorktown Heights, NY 10598.
authors: Seung-gu
authors: SG
authors: Kang
authors: Computational Biology Center, IBM Thomas J. Watson Research Center, Yorktown Heights, NY 10598.
authors: Camilo Andres
authors: CA
authors: Jimenez-Cruz
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Minsi
authors: M
authors: Xin
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Yan
authors: Y
authors: Meng
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Jie
authors: J
authors: Han
authors: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China.
authors: Zhigang
authors: Z
authors: Wang
authors: 1] Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, P. R. China [2] Computational Biology Center, IBM Thomas J. Watson Research Center, Yorktown Heights, NY 10598 [3] Department of Chemistry, Columbia University, New York, NY 10027.
authors: Ruhong
authors: R
authors: Zhou