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The nature and role of the gold-krypton interactions in small neutral gold clusters

Mancera, Luis A.; Benoit, David M.


Luis A. Mancera

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry


© 2015 American Chemical Society. We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily explains minimum configurations of the noble gas-gold cluster systems, the site preference of the noble gas atoms, and changes in electronic properties.


Mancera, L. A., & Benoit, D. M. (2015). The nature and role of the gold-krypton interactions in small neutral gold clusters. The journal of physical chemistry. A, 119(12), 3075-3088.

Journal Article Type Article
Acceptance Date Mar 5, 2015
Online Publication Date Mar 5, 2015
Publication Date Mar 26, 2015
Deposit Date Apr 23, 2015
Publicly Available Date Apr 23, 2015
Journal Journal of physical chemistry A
Print ISSN 1089-5639
Electronic ISSN 1520-5215
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 119
Issue 12
Pages 3075-3088
Keywords Neutral gold clusters, Krypton, Gold, Binding, Au–Kr interaction
Public URL
Publisher URL
Additional Information This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of physical chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see


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