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dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorKing R.B.
dc.date.accessioned2020-09-02T22:24:10Z
dc.date.available2020-09-02T22:24:10Z
dc.date.issued2017
dc.identifier10.1002/qua.25331
dc.identifier.citation117, 5, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5524
dc.descriptionThe octahedral Au6 core is explored for the formation of novel SP3-hybrid superatomic molecules by considering Au102+ and Au6X44+ clusters (X= F, Cl, Br, I). The bonding between the four capping atoms and the Au6 core requires a combination of 1S and 1P shells of the core leading to a set of four equivalent hybrid orbitals. Thus, combining the superatom concept with both the Lewis structure model and VSEPR theory contributes to the rationalization of structure and bonding in metal clusters. For example, our results consider the Au6X44+ clusters as analogues of the simplest perhalogenated hydrocarbon, CX4. © 2016 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectclusters
dc.subjectgold
dc.subjecthalogens
dc.subjecthybridization
dc.subjectsuperatoms
dc.subjectGold
dc.subjectOrbital calculations
dc.subjectclusters
dc.subjecthalogens
dc.subjectHybrid orbitals
dc.subjecthybridization
dc.subjectLewis structure
dc.subjectMetal cluster
dc.subjectSuperatoms
dc.subjectVSEPR theory
dc.subjectMolecules
dc.titleAu102+ and Au6 X42+ clusters: Superatomic molecules bearing an SP3-hybrid Au6 core
dc.typeArticle


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