Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11E]3− Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?
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摘要: Two novel clusters were proposed according to the superatom model involving a favorable inclusion of Se and Te into Au12 cage leading [Au11 E]3- clusters. Such structures retain hollow gold-based icosahedron with spherical aromatic character, 18-valence electron rule. Interestingly, it is shown that despite electronic structure behavior, titled further found be local minimum in potential surface, which exhibits planar isomer as plausible candidate for lowest-energy structure. The strategy employed vary count useful design superatoms ligand-protected clusters, main variation generated directly surface cluster, addition extensive formation endohedral different heteroatoms.
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