title: From pure C₃₆ fullerene to cagelike nanocluster: a density functional study.
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.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin, 130024, China.
authors.forename: Shu-Wei
authors.initials: SW
authors.lastname: Tang
authors.forename: Feng-Di
authors.initials: FD
authors.lastname: Wang
authors.forename: Yu-Han
authors.initials: YH
authors.lastname: Li
authors.forename: Fang
authors.initials: F
authors.lastname: Wang
authors.forename: Shao-Bin
authors.initials: SB
authors.lastname: Yang
authors.forename: Hao
authors.initials: H
authors.lastname: Sun
authors.forename: Ying-Fei
authors.initials: YF
authors.lastname: Chang
authors.forename: Rong-Shun
authors.initials: RS
authors.lastname: Wang