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为了研究碳富勒烯异构体的电子结构、稳定性与物理化学特性,本文采用AMl半经验量子力学方法,计算了线形3C60 聚合体,三角形3C60聚合体、以及C180富勒烯等三种C180分子的几何构型、电子结构、分子能量以及疏水常数、极化率、折射率与偶极矩,然后,根据计算结果,分析了三种C180异构体分子的化学稳定性与物理化学特性。研究结果表明,三种分子的形成均为吸热,线形3C60聚合体、三角形3C60聚合体的稳定性相当,而C180富勒烯分子具有较好的稳定性。
In order to study the electronic structure, stability and physicochemical properties of carbon fullerene isomers, AM1 semi-empirical quantum mechanics method was used in this paper to calculate three C180 linear 3C60 polymers, triangular 3C60 polymers and C180 fullerenes The geometrical configuration, electronic structure, molecular energy, hydrophobic constant, polarizability, refractive index and dipole moment of the molecule were studied. Then, the chemical stability and physico-chemical properties of three C180 isomers were analyzed. The results show that the formation of three kinds of molecules are endothermic, linear 3C60 polymer, triangular 3C60 polymer stability, and C180 fullerene molecules have good stability.