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.