Abstract
We report the experimental discovery of extremely stable metal-encapsulated superatom clusters of a group IVA element: and . 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 , and a related structure with symmetry for , 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.
- Received 15 December 2003
DOI:https://doi.org/10.1103/PhysRevLett.92.163401
©2004 American Physical Society