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从纯 C₃₆ 富勒烯到笼状纳米团簇：密度泛函研究。

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

机构信息

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin, 130024, China.

出版信息

J Mol Model. 2013 Dec;19(12):5579-86. doi: 10.1007/s00894-013-2039-x. Epub 2013 Nov 22.

DOI:10.1007/s00894-013-2039-x
PMID:24257902
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.

摘要

使用密度泛函理论计算研究了基于 C(₃₆-n) Si(n)（n ≤ 18）富勒烯的团簇的几何结构、能量性质和芳香性。随着硅取代的增加，C(₃₆-n) Si(n) 团簇的几何形状经历了强烈的结构变形。对于 C(₃₆-n) Si(n) 的最稳定结构，硅原子和碳原子形成两个明显的均匀分离。随后，计算和分析了能量有利的 C(₃₆-n) Si(n) 几何形状的结合能、HOMO-LUMO 能隙、垂直电离势、垂直电子亲合势和化学硬度。此外，还研究了 C(₃₆-n) Si(n) 笼状团簇的芳香性，结果表明这些 C(₃₆-n) Si(n) 笼状结构具有很强的芳香性。

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