From pure C-36 fullerene to cagelike nanocluster: a density functional study
The geometrical structures, energetics properties, and aromaticity of C36-nSin (n <= 18) fullerene-based clusters were studied using density functional theory calculations. The geometries of C36-nSin clusters undergo strong structural deformation with the increase of Si substitution. For the most energy favorable structures of C36-nSin, 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 C36-nSin geometries were computed and analyzed. In addition, the aromatic property of C36-nSin cagelike clusters was investigated, and the result demonstrate that these C36-nSin cagelike structures possess strong aromaticity.
fullerene density functional study chemical hardness nanostructure nucleus-independent chemical shift