Repositorio de Universidad Autónoma de Chile.
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Stabilizing heteroatom-centered 16-vertex group 11 tetrahedral architectures: Bonding and structural considerations toward versatile endohedral species
Density functional theory (DFT) calculations were carried out on a series of clusters made of a centered tetrahedral 16-atom superatomic cage having 20 or 18 jellium electrons (je) and structurally related to [Au20], namely [X@M16] (M = group 11; X = group 2, 4, 12, 14 element). Such species provide
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