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J Phys Chem Lett. 2015 Apr 16;6(8):1390-5. doi: 10.1021/acs.jpclett.5b00364. Epub 2015 Apr 1.

New Structure Model of Au22(SR)18: Bitetrahederon Golden Kernel Enclosed by [Au6(SR)6] Au(I) Complex.

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†Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University, Hunan Province, Xiangtan 411105, P. R. China.
‡Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Institute for Computational and Applied Mathematics, Xiangtan University, Hunan Province, Xiangtan 411105, P. R. China.
§Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States.


The study of atomic structure of thiolate-protected gold with decreased core size is important to explore the structural evolution from Au(I) complex to Au nanoclusters. In this work, we theoretically predicted the structure of recently synthesized four valence electron (4e) Au22(SR)18 cluster. The Au22(SR)18 cluster is proposed to possess a bitetrahedron Au7 kernel that is surrounded by a unique [Au6(SR)6] Au(I) complex and three Au3(SR)4 staple motifs. More interestingly, the Au22(SR)18 exhibits structural connections with Au24(SR)20 and Au20(SR)16. The stability of Au22(SR)18 can be understood from the superatom electronic configuration of the Au kernel as well as the formation of superatomic network. The present study can offer new insight into the structural evolution as well as electronic structure of thiolate-protected Au nanoclusters.


density functional theory (DFT); electronic structure; structural evolution; superatom network; thiolated gold cluster

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