Au 20 Si 12 : A hollow Catalan pentakis dodecahedron.

A stable hollow Au20 Si12 cage with Ih symmetry has been predicted using first-principles density functional theory. The stability of the cage-like Au20 Si12 structure is verified by vibrational frequency analysis and molecular dynamics simulations. A relatively large highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.057 eV is found. Electronic structure analysis shows that clearly p-d hybridizations between Si atoms and Au atoms are of great importance for the stability of Au20 Si12 cage. The cage-like Au20 Si12 structure may have potential applications in semiconductor industry and microelectronics.