Thiolate-protected Au20(SR)16 cluster: Prolate Au8 core with new [Au3(SR)4] staple motif

Yong Pei, Yi Gao, Nan Shao, Cheng Zeng Xiao

Research output: Contribution to journalArticlepeer-review

151 Scopus citations


(Chemical Equation Presented) The precise atomic structure of the recently synthesized "magic cluster" Au20(SR)16 is predicted using ab initio calculations and global-minimum searches. The cluster contains a prolate Au8 core and four level-3 extended staple motifs (-RS-Au-RS-Au-RS-Au-RS-). The simulated optical absorption spectra of the lowest-energy structures are in good agreement with the measured spectrum. The Au20(SR)16 cluster, with a low Au/SR ratio of 1.25:1, may represent a structural evolution from core-free homoleptic clusters [Au(SR)]N to core-stacked clusters.

Original languageEnglish (US)
Pages (from-to)13619-13621
Number of pages3
JournalJournal of the American Chemical Society
Issue number38
StatePublished - 2009

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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