Vibrational normal modes of small thiolate-protected gold clusters

Alfredo Tlahuice-Flores, Robert L. Whetten, Miguel Jose-Yacaman

Research output: Contribution to journalArticlepeer-review

66 Scopus citations


This report addresses a density functional theory study of the vibrational normal modes of small-sized thiolate-protected gold clusters. Calculated far-infrared (far-IR) and low-frequency Raman spectra of established thiolate-protected gold clusters (4, 12, 18, 19, 20, 24, and 25 Au atoms) show characteristic peaks in the range of 20-350 cm-1 that can be attributed to the breathing mode of the gold core, Au-S-Au bending modes and Au-S stretching modes. It was found that as cluster size increases the Au 13 breathing mode of Au25 cluster emerges. This study reveals both systematic and specific characteristics that may provide a basis for identification ("fingerprinting") by far-IR and low-frequency Raman spectroscopy of the many diverse gold-thiolate cluster compounds.

Original languageEnglish (US)
Pages (from-to)12191-12198
Number of pages8
JournalJournal of Physical Chemistry C
Issue number23
StatePublished - Jun 13 2013
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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