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

Alvaro Muñoz-Castro

Resultado de la investigación: Article

2 Citas (Scopus)

Resumen

Two 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.

Idioma originalEnglish
Páginas (desde-hasta)87-92
Número de páginas6
PublicaciónChemPhysChem
Volumen18
N.º1
DOI
EstadoPublished - 4 ene 2017
Publicado de forma externa

Huella dactilar

icosahedrons
Discrete Fourier transforms
hollow
Electrons
evaluation
Gold
Isomers
Electronic structure
Ligands
electrons
isomers
inclusions
gold
electronic structure
valence
ligands

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Citar esto

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