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以C1对称C20富勒烯分子为模型,在Gussion03上做了结构优化、频率计算以及自然键轨道理论(NBO)计算,并在同样的方法和基组下分别对C20分子得失一个电子的情况做了计算,并进行了分析和比较。结果表明:C1对称C20富勒烯分子不稳定,易于得失电子而以离子形式存在。C20,C2+0,C2-0三者的能量关系为:EC20>EC2+0>EC2-0,C20更容易得到电子,成为C2-0。三种分子的能隙关系为:ΔEC20>ΔEC2+0>ΔEC2-0,说明C20分子带电后电子性质更活泼。C2+0富勒烯离子的杂化方式最接近sp2杂化
Taking C1 symmetric C20 fullerene molecule as a model, the structure optimization, frequency calculation and NBO calculation were performed on Gussion03. In the same way and under the basis set, one molecule of C20 molecule was lost or lost respectively. The calculations were made and analyzed and compared. The results show that the C1 symmetric C20 fullerene molecule is unstable and prone to loss of electrons and exists in ionic form. The energy relations among C20, C2 + 0 and C2-0 are: EC20> EC2 + 0> EC2-0, C20 is easier to get electrons and become C2-0. The energy gap relationship of the three kinds of molecules is: ΔEC20> ΔEC2 + 0> ΔEC2-0, which indicates that the electronic properties of C20 molecules are more active after charged. The hybridization of C2 + 0 fullerene ions is closest to sp2 hybridization