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Updated: May 5, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Structure prediction of Au(44)(SR)(28): a chiral superatom cluster
Yong Pei1, Sisi Lin, Jingcang Su
1Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Xiangtan University , Hunan Province 411105, P. R. China.
Abstract:
The structure of a thiolate-protected Au44 cluster, [Au44(SR)28], is theoretically predicted via density functional theory calculations. Au44(SR)28 is predicted to contain a "two-shell" face-centered-cubic type of Au kernel and possess chirality. The predicted cluster structure is validated by comparison of optical absorption properties between theory and previous experiments, as well as energy evaluations. Based on the predicted cluster structure, the magic stability of Au44(SR)28 is understood from the superatom electronic configuration and formation of a unique double-helix superatom network inside.
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