Abstract
The X12G122– and MgX11G123– (X = Al, Ga, In and G = BO, CN) are rationally designed on theory by ligand adsorption on the Al13–etc. icosahedral clusters. The X12G122– dianions meet the Wade-Mingos rule with the enhanced second electron affinities of > 3.59 eV as compared to the 0.90 eV of closo-borane B12H122–. The MgX11G123– trianions have the third electron affinities of > 0.37 eV. Our studies of the bandgap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the vibration frequencies, and the molecular dynamics simulations support their high stabilities to make them as new super-chalcogens and super-pnictogens, respectively.
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