Journal of Physical Chemistry A, Vol.120, No.31, 6303-6308, 2016
Cu20Si12: A Hollow Cage Constituted of a Copper Dodecahedron and a Silicon Icosahedron
A stable hollow copper silicide cage with I-h symmetry, Cu20Si12, constituted of a copper dodecahedron and a silicon icosahedron, was investigated using density functional theory. Molecular dynamics simulations show that Cu20Si12 retains it 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.