Au102+ and Au6 X42+ clusters: Superatomic molecules bearing an SP3-hybrid Au6 core

dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	King R.B.
dc.date.accessioned	2020-09-02T22:24:10Z
dc.date.available	2020-09-02T22:24:10Z
dc.date.issued	2017
dc.identifier	10.1002/qua.25331
dc.identifier.citation	117, 5, -
dc.identifier.issn	00207608
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5524
dc.description	The 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.iso	en
dc.publisher	John Wiley and Sons Inc.
dc.subject	clusters
dc.subject	gold
dc.subject	halogens
dc.subject	hybridization
dc.subject	superatoms
dc.subject	Gold
dc.subject	Orbital calculations
dc.subject	clusters
dc.subject	halogens
dc.subject	Hybrid orbitals
dc.subject	hybridization
dc.subject	Lewis structure
dc.subject	Metal cluster
dc.subject	Superatoms
dc.subject	VSEPR theory
dc.subject	Molecules
dc.title	Au102+ and Au6 X42+ clusters: Superatomic molecules bearing an SP3-hybrid Au6 core
dc.type	Article

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