title: Cu20Si12: A Hollow Cage Constituted of a Copper Dodecahedron and a Silicon Icosahedron.
abstract: A stable hollow copper silicide cage with Ih symmetry, Cu20Si12, constituted of a copper dodecahedron and a silicon icosahedron, was investigated using density functional theory. Molecular dynamics simulations show that Cu20Si12 retains its geometric topology up to an effective temperature of about 962 K. The molecule has a HOMO-LUMO gap of 1.099 eV, indicating its relatively high chemical stability. These frontier molecular orbitals show clear characteristics of hybridization between Si 3p and Cu 3d electrons. This proposed structure helps to extend the range of high-symmetry molecular polyhedral species. The hollow space within Cu20Si12 can be used to accommodate other atoms or molecules and emphasizes the benefit of studying endohedral fullerenes.
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University , Shijiazhuang 050024, Hebei, China.|National Key Laboratory for Materials Simulation and Design , Beijing 100083, China.
authors.forename: Hui-Yan
authors.initials: HY
authors.lastname: Zhao
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University , Shijiazhuang 050024, Hebei, China.|National Key Laboratory for Materials Simulation and Design , Beijing 100083, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University , Shijiazhuang 050024, Hebei, China.|North China University of Science and Technology , Tangshan 063009, China.
authors.forename: Ling-Yan
authors.initials: LY
authors.lastname: Ai
authors.affiliation: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University , Shijiazhuang 050024, Hebei, China.|National Key Laboratory for Materials Simulation and Design , Beijing 100083, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Liu