New structure model of Au22(SR)18: Bitetrahederon golden kernel enclosed by [Au6(SR)6] Au(I) complex

Yong Pei, Jian Tang, Xianqiong Tang, Yunqing Huang, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1390-1395
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number8
StatePublished - Apr 16 2015


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

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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