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Au20Si12: A hollow Catalan pentakis dodecahedron
1Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
Abstract:
A stable hollow Au20Si12 cage with Ih symmetry has been predicted using first-principles density functional theory. The stability of the cage-like Au20Si12 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 Au20Si12 cage. The cage-like Au20Si12 structure may have potential applications in semiconductor industry and microelectronics.
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