Onion-like inorganic fullerenes of icosahedral symmetry

We report a theoretical density functional study (DFT/BP86/LANL2DZ) of a class of inorganic clusters of formal composition [X@Y12@Z20]α, which all possess high icosahedral point group symmetry (Ih) consisting of a central atom (X) surrounded by two polyhedral cages: an inner core icosahedron (Y) and an outer shell fullerene-like dodecahedron (Z). ecies considered are energetically stable closed-shell systems having a metal/semi-metal composition. Energetic and optimised structural properties as well as a full frequency analysis are presented.