Au11Re: A hollow or endohedral binary cluster?

dc.contributor.author	MacLeod Carey D.
dc.contributor.author	Muñoz-Castro A.
dc.date.accessioned	2020-09-02T22:21:55Z
dc.date.available	2020-09-02T22:21:55Z
dc.date.issued	2018
dc.identifier	10.1016/j.cplett.2018.04.038
dc.identifier.citation	701, , 30-33
dc.identifier.issn	00092614
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5147
dc.description	In this letter, we discussed the plausible formation of [Au11Re] as a superatom with an electronic structure accounted by the 1S21P61D10 shell order, denoting similar stability to [W@Au12]. The possible hollow or endohedral structures show a variable HOMO-LUMO gap according to the given structure (from 0.33 to 1.30 eV, at the PBE/ZORA level). Our results show that the energy minimum is an endohedral arrangement, where Re is encapsulated in a D3h-Au11 cage, retaining a higher gold-dopant stoichiometric ratio. This approach is useful for further rationalization and design of novel superatoms expanding the libraries of endohedral clusters. © 2018
dc.language.iso	en
dc.publisher	Elsevier B.V.
dc.subject	Gold
dc.subject	Heteroatomic
dc.subject	Rhenium
dc.subject	Superatoms
dc.subject	Chemistry
dc.subject	Gold
dc.subject	Physical chemistry
dc.subject	Rhenium
dc.subject	Binary clusters
dc.subject	Endohedral clusters
dc.subject	Endohedral structure
dc.subject	Energy minima
dc.subject	Heteroatomic
dc.subject	HOMO-LUMO gaps
dc.subject	Stoichiometric ratio
dc.subject	Superatoms
dc.subject	Electronic structure
dc.title	Au11Re: A hollow or endohedral binary cluster?
dc.type	Article

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