Bonding Nature between Noble Gases and Small Gold Clusters

Piero Ferrari, Laia Delgado-Callico, Olga V Lushchikova, Matias Bejide, Frank J Wensink, Joost M Bakker, Francesca Baletto, Ewald Janssens

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)
21 Downloads (Pure)


Noble gases are usually seen as utterly inert, likewise gold, which is typically conceived as the noblest of all metals. While one may expect that noble gases bind to gold via dispersion interactions only, strong bonds can be formed between noble gas atoms and small gold clusters. We combine mass spectrometry, infrared spectroscopy, and density functional theory calculations to address the bonding nature between Aun+ (n ≤ 4) clusters and Ar, Kr, and Xe. We unambiguously determine the geometries and quantitatively uncover the bonding nature in AunNgm+ (Ng = Ar, Kr, Xe) complexes. Each Au cluster can form covalent bonds with atop bound noble gas atoms, with strengths that increase with the noble gas atomic radius. This is demonstrated by calculated adsorption energies, Bader electron charges, and analysis of the electron density. The covalent bonding character, however, is limited to the atop-coordinated Ng atoms.

Original languageEnglish
Pages (from-to)4309-4314
Number of pages6
JournalJournal of physical chemistry letters
Early online date9 May 2022
Publication statusE-pub ahead of print - 9 May 2022


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