title: Au20Si12: A hollow Catalan pentakis dodecahedron.
abstract: A stable hollow Au20Si12cage with Ihsymmetry has been predicted using first-principles density functional theory. The stability of the cage-like Au20Si12structure 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 Au20Si12cage. The cage-like Au20Si12structure may have potential applications in semiconductor industry and microelectronics.
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
authors.forename: J J
authors.initials: JJ
authors.lastname: Guo
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
authors.forename: H Y
authors.initials: HY
authors.lastname: Zhao
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
authors.forename: J
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
authors.forename: L Y
authors.initials: LY
authors.lastname: Ai
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024, China.
authors.forename: Y
authors.initials: Y
authors.lastname: Liu