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Updated: May 5, 2026

Preparation and Characterization of C60/Graphene Hybrid Nanostructures
Published on: May 15, 2018
From pure C₃₆ fullerene to cagelike nanocluster: a density functional study
Shu-Wei Tang1, Feng-Di Wang, Yu-Han Li
1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin, 130024, China.
Abstract:
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.
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