On the structure of thiolate-protected Au25

Jaakko Akola, Michael Walter, Robert L. Whetten, Hannu Häkkinen, Henrik Grönbeck

Research output: Contribution to journalArticlepeer-review

618 Scopus citations

Abstract

Density functional theory is used to explore the structure of Au25(RS)18. The preferred structure consists of an icosahedral Au13 core protected by 6 RS-Au-RS-Au-RS units. The enhanced stability of the structure as an anion is found to originate from closure of an eight-electron shell for delocalized Au(6s) electrons. The evaluated XRD pattern and optical spectra are in good agreement with experimental data.

Original languageEnglish (US)
Pages (from-to)3756-3757
Number of pages2
JournalJournal of the American Chemical Society
Volume130
Issue number12
DOIs
StatePublished - Mar 26 2008
Externally publishedYes

ASJC Scopus subject areas

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

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