From pure C₃₆ fullerene to cagelike nanocluster: a density functional study.

The geometrical structures, energetics properties, and aromaticity of C(₃₆-n) Si(n) (n ≤ 18) fullerene-based clusters were studied using density functional theory calculations. The geometries of C(₃₆-n) Si(n) clusters undergo strong structural deformation with the increase of Si substitution. For the most energy favorable structures of C(₃₆-n) Si(n) , the silicon and carbon atoms form two distinct homogeneous segregations. Subsequently, the binding energy, HOMO-LUMO energy gap, vertical ionization potential, vertical electron affinity, and chemical hardness for the energetic favorable C(₃₆-n) Si(n) geometries were computed and analyzed. In addition, the aromatic property of C(₃₆-n) Si(n) cagelike clusters was investigated, and the result demonstrate that these C(₃₆-n) Si(n) cagelike structures possess strong aromaticity.