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Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11E]3− Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?

dc.contributor.authorMuñoz-Castro A.
dc.date.accessioned2020-09-02T22:24:08Z
dc.date.available2020-09-02T22:24:08Z
dc.date.issued2017
dc.identifier10.1002/cphc.201600906
dc.identifier.citation18, 1, 87-92
dc.identifier.issn14394235
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5507
dc.descriptionTwo novel clusters were proposed according to the superatom model involving a favorable inclusion of Se and Te into a Au12 cage leading to [Au11E]3− clusters. Such structures retain a hollow gold-based icosahedron with spherical aromatic character, according to the 18-valence electron rule. Interestingly, it is shown that despite the favorable electronic structure and aromatic behavior, the titled structure is further found to be a local minimum in the potential surface, which exhibits a planar isomer as a plausible candidate for the lowest-energy structure. The proposed strategy employed to vary the electron count of the cage is useful for the further design of novel spherical aromatic superatoms and ligand-protected clusters, for which the main variation is generated directly in the surface of the cluster, in addition to the extensive formation of endohedral clusters with different heteroatoms. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectchalcogens
dc.subjectgold
dc.subjecthollow structures
dc.subjectp-block elements
dc.subjectsuperatoms
dc.titleEvaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11E]3− Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?
dc.typeArticle


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