Binding of multiple SO2 molecules to small gold cluster anions (AuN , AuNOH, N = 1-8)

Miguel Reina, William T. Wallace, Richard B. Wyrwas, Robert L. Whetten, Ana Martínez

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The binding of SO2 on gas-phase gold cluster anions, AuN , and their hydroxide counterparts, AuNOH, have been studied using density functional theory combined with flow reactor/time-of-flight mass spectrometry techniques. SO2 is adsorbed on all of the AuN and AuNOH clusters (N = 1-8) and the hydroxide clusters are more active than the bare anionic clusters. Successive additions of SO2 molecules (up to four) have been analyzed. In all cases, anionic clusters are shown to bind multiple SO2 molecules. Theoretical analyses are in agreement with the experimental results, showing that the addition of more than one molecule is thermodynamically favorable. Larger clusters do not necessarily absorb more molecules, as different SO2 binding motifs on these clusters are present. These results provide important insight for the potential use of these anionic clusters as SO2 hunters.

Original languageEnglish (US)
Article numbere25987
JournalInternational Journal of Quantum Chemistry
Issue number19
StatePublished - Oct 5 2019
Externally publishedYes


  • DFT
  • anionic small gold clusters
  • mass spectrometry
  • successive SO adsorption

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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