Interaction in multilayer clusters: A theoretical survey of [Sn@Cu12@Sn20]12-, a three-layer matryoshka-like intermetalloid

dc.contributor.author	Rauhalahti M.
dc.contributor.author	Muñoz-Castro A.
dc.date.accessioned	2020-09-02T22:26:34Z
dc.date.available	2020-09-02T22:26:34Z
dc.date.issued	2015
dc.identifier	10.1039/c4ra16660d
dc.identifier.citation	5, 24, 18782-18787
dc.identifier.issn	20462069
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5962
dc.description	[Sn@Cu12@Sn20]12- represents an archetypal intermetalloid structure composed of several concentric polyhedral shells displaying a highly spherical shape. This feature paves the way to understanding the electronic structure of multilayered structures in terms of interacting superatomic shells. As a result, [Sn@Cu12@Sn20]12- can be regarded formally as [{Sn@Cu12}4-@{Sn20}8-], which ensures a favorable electronic configuration with a sizable HOMO-LUMO gap for the inner core [Sn@Cu12]4-. The interaction between the [Sn@Cu12]4- and [Sn20]8- layers involves a concentric bonding interaction of s-, p- and d-type. The approach employed here is suggested and demonstrated to be a useful strategy for rationalizing multilayer endohedral clusters, which can be extended to nanoparticles or even to less symmetrical systems. © The Royal Society of Chemistry 2015.
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	Interaction in multilayer clusters: A theoretical survey of [Sn@Cu12@Sn20]12-, a three-layer matryoshka-like intermetalloid
dc.type	Article

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