不同质量C_n笼电子结构和UV谱的理论研究

A Theoretical Study on the Electronic Structure and UV Spectra of Different Mass C_n Cages

用INDO/2和INDO/CI方法研究了C_(24)、C_(50)、C_(60)和C_70的电子结构和UV谱。稳定性的顺序为C_(60)～C_(70)>C_(50)>>C_(24)。以C_(60)为中心向两边的C_n原子簇,其UV谱发生红移。

The electronic structrue and UV spectra of C_24, C_50, C_60 and C_70 have been investigated by use of the INDO/2 and INDO/CI methods. The stability order is C_(60)～C_(70)>C_(50)》C_(24). From C_60, as the center, to other C, clusters in two sides, the UV spectrum shows red shift.