TY - JOUR
T1 - Bonding Nature between Noble Gases and Small Gold Clusters
AU - Ferrari, Piero
AU - Delgado-Callico, Laia
AU - Lushchikova, Olga V
AU - Bejide, Matias
AU - Wensink, Frank J
AU - Bakker, Joost M
AU - Baletto, Francesca
AU - Janssens, Ewald
N1 - Funding Information:
This work was supported by the KU Leuven Research Council (C14/18/073) and by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. P.F. acknowledges the Research Foundation–Flanders (FWO) for a postdoctoral grant. L.D.C. is supported by King’s College London through the NMES Faculty Studentship Scheme. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, P.F. gratefully acknowledges the support of the Physics Department at King’s College London and the computer resources and technical support provided by EPCC at The University of Edinburgh. L.D.C. and F.B. are grateful to their membership of the UK’s HEC Materials Chemistry Consortium funded by EPSRC (EP/R029431). This work used ARCHER2 UK National Supercomputing Service ( http://www.archer2.ac.uk ). They further acknowledge the UK Materials and Molecular Modeling (MMM) Hub for computational resources, MMM Hub, which is partially funded by EPSRC (EP/P020194 and EP/T022213). F.B. thanks the financial support offered by the Royal Society (No. RG 120207) and the technical support offered by the NMES Faculty at the King’s College London to maintain local HPC facilities. We gratefully acknowledge the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) for the support of the FELIX Laboratory and thank the FELIX staff.
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/5/9
Y1 - 2022/5/9
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85130766272&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.2c00738
DO - 10.1021/acs.jpclett.2c00738
M3 - Article
C2 - 35533018
SN - 1948-7185
SP - 4309
EP - 4314
JO - Journal of physical chemistry letters
JF - Journal of physical chemistry letters
ER -