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Nature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations

dc.contributor.authorQuintana C.G.
dc.contributor.authorOcayo F.
dc.contributor.authorGuajardo Maturana R.
dc.contributor.authorHurtado J.J.
dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:26:28Z
dc.date.available2020-09-02T22:26:28Z
dc.date.issued2020
dc.identifier10.1002/qua.26068
dc.identifier.citation120, 2, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5927
dc.descriptionSuperatomic clusters offer useful templates displaying distinctive physical and chemical characteristics. Here, we explore the [M@Au8(PPh3)8]n+ (M = Au, n = 3; Pd, Pt, n = 2) robust framework to gain an understanding of the nature of the inclusion of mercury atoms at Au4 faces, leading to [M@Au8Hgx(PPh3)8]n+ (x = 1, 2). Our results show a weak interaction of about 25 kcal mol−1 per Hg atom, which is mainly of electrostatic character, followed by orbital and London dispersion-type interactions. This weak interaction can be understood as the formation of host-guest species, for which the inherent electronic and optical properties of the [M@Au8(PPh3)8] cluster along the series do not vary to a large extent. This demonstrates that, in [M@Au8Hgx(PPh3)8], each Hg can be considered an inclusion atom rather than a dopant element, where the parent cluster is able to act as a Lewis acid host. Furthermore, the viable formation of such species can serve as useful examples to stimulate future experimental characterization of inclusion complexes involving related superatomic structures with available open faces. © 2019 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectclusters
dc.subjectgold clusters
dc.subjectLewis-acid
dc.subjectmercury
dc.subjectAtoms
dc.subjectGold
dc.subjectMercury (metal)
dc.subjectOptical properties
dc.subjectclusters
dc.subjectElectronic and optical properties
dc.subjectExperimental characterization
dc.subjectGold clusters
dc.subjectLewis Acid
dc.subjectPhysical and chemical characteristics
dc.subjectRelativistic density functional theory
dc.subjectWeak interactions
dc.subjectDensity functional theory
dc.titleNature of mercury inclusion in intermediate 6-valence electron [M@Au8Hgx(PPh3)8]n+ (M = Au, Pd, Pt; x = 0-2) protected gold superatoms: Insights from relativistic density functional theory calculations
dc.typeArticle


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