The lowest-energy structures of . Dark spheres are Te atoms and light spheres are Cd atoms.
The endohedral (or core-shell) cage structures (left side) and empty cage structures (right side) of . The differences in the total binding energies of the two families of structures are given below the structure for each size. Dark spheres are Te atoms and light spheres are Cd atoms. The darker atom (red online) inside is a Te atom.
Size dependence of the binding energy per CdTe unit, , for the two families lowest-energy structures of clusters. The squares represent the hollow cage structures and the circles represent the core-shell structures.
Polarizability per CdTe unit for the two families of clusters. The squares represent the hollow cage structures and the circles represent the core-shell structures.
Correlation between the cluster polarizability anisotropy, , and the shape anisotropy, , for clusters. The smallest value of corresponds to the hollow cage , which is nearly spherical, and the largest to the linear structure .
Binding energy per CdTe unit , HOMO-LUMO gap, dipole moment, , in zero field, the mean polarizability per CdTe unit, , and the mean atomic charges for the lowest-energy structures of (top), the hollow cage and core-shell cage structures of (below).
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