Structural prediction of thiolate-protected Au38: A face-fused bi-icosahedral Au core

Yong Pei, Yi Gao, Cheng Zeng Xiao

Research output: Contribution to journalArticlepeer-review

239 Scopus citations


The lowest-energy structure of thiolate-group-protected Au38(SR)24 is with ab initio computations. A unique bi-isocahedral Au23 core is predicted for the Au38(SR)24 cluster, consistent with recent experimental and theoretical confirmation of the icosahedral Au13 core for the [Au25(SR)18]- cluster. The computed optical absorption spectrum and X-ray diffraction pattern are in good agreement with experimental measurements. Like the "magic-number" cluster [Au25(SR)18]-, the high stability and selectivity of the magic-number Au38(SR)24 cluster is attributed to high structural compatibility between the bi-isocahedral Au23 core and the 18 exterior staple motifs.

Original languageEnglish (US)
Pages (from-to)7830-7832
Number of pages3
JournalJournal of the American Chemical Society
Issue number25
StatePublished - Jun 25 2008

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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