title: Extremely stable metal-encapsulated AlPb10+ and AlPb12+ clusters: mass-spectrometric discovery and density functional theory study.
abstract: 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.
authors.affiliation: Laboratorium voor Vaste-Stoffysica en Magnetisme, Katholieke Universiteit Leuven, Celestijnenlaan 200D, B-3001 Leuven, Belgium.
authors.forename: S
authors.initials: S
authors.lastname: Neukermans
authors.forename: E
authors.initials: E
authors.lastname: Janssens
authors.forename: Z F
authors.initials: ZF
authors.lastname: Chen
authors.forename: R E
authors.initials: RE
authors.lastname: Silverans
authors.forename: P V R
authors.initials: PV
authors.lastname: Schleyer
authors.forename: P
authors.initials: P
authors.lastname: Lievens