Title: Extremely stable metal-encapsulated AlPb_{10}^+ and AlPb_{12}^+ clusters: mass-spectrometric discovery and density functional theory study
Authors: Neukermans, Sven
Janssens, Ewald
Chen, ZF
Silverans, Roger
Schleyer, PvR
Lievens, Peter #
Issue Date: 23-Apr-2004
Publisher: American physical soc
Series Title: Physical Review Letters vol:92 issue:16
Article number: 163401
Abstract: We report the experimental discovery of extremely stable metal-encapsulated superatom clusters of a group IVA element: AlPb10+ and AlPb12+. 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 AlPb12+, and a related structure with D-4d symmetry for AlPb10+, 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.
ISSN: 0031-9007
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Physics and Astronomy - miscellaneous
Solid State Physics and Magnetism Section
# (joint) last author

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