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Phys Rev Lett. 2004 Apr 23;92(16):163401. Epub 2004 Apr 19.

Extremely stable metal-encapsulated AlPb10+ and AlPb12+ clusters: mass-spectrometric discovery and density functional theory study.

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  • 1Laboratorium voor Vaste-Stoffysica en Magnetisme, Katholieke Universiteit Leuven, Celestijnenlaan 200D, B-3001 Leuven, Belgium.


We report the experimental discovery of extremely stable metal-encapsulated superatom clusters of a group IVA element: AlPb+10 and AlPb+12. Ab initio density functional geometry optimizations at the B3LYP/LANL2DZ level result in a perfect icosahedron with an exceptionally large HOMO-LUMO gap of 3.1 eV for AlPb+12, and a related structure with D(4d) symmetry for AlPb+10, with a HOMO-LUMO gap of 2.6 eV. Their high stability is attributed to the reinforcing influence of the most favorable closed-packed structure and optimally filled electron shells.

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