How O2-Binding Affects Structural Evolution of Medium Even-Sized Gold Clusters Aun-(n = 20-34)

Navneet Singh Khetrapal, David Deibert, Rhitankar Pal, Ling Fung Cheung, Lai Sheng Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review


We report the first joint anion photoelectron spectroscopy and theoretical study on how O2-binding affects the structures of medium even-sized gold clusters, Aun- (n = 20-34), a special size region that entails a variety of distinct structures. Under the temperature conditions in the current photoelectron spectroscopy experiment, O2-bound gold clusters were observed only for n = 22-24 and 34. Nevertheless, O2 binding with the clusters in the size range of n = 20-34 can be still predicted based on the obtained global-minimum structures. Consequently, a series of structural transitions, from the pyramidal to fused-planar to core-shell structures, are either identified or predicted for the AunO2- clusters, where the O2-binding is in either superoxo or peroxo fashion. The identified global-minimum structures of AunO2- (n = 20-34) also allow us to gain improved understanding of why the clusters Aun- (n = 26-32) are less reactive with O2 in comparison to others.

Original languageEnglish (US)
Pages (from-to)3560-3570
Number of pages11
JournalJournal of Physical Chemistry Letters
Issue number14
StatePublished - Apr 15 2021

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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