Aromaticity Of BN-doped Fullerenes C_n(n=20, 24, 28, 32, 36, 40) And The Motion Of Yb In C₇₄

The discovery of fullerenes made mention of a new conception about the molecule construction and initiated a new domain of carbon chemistry. Fullerenes has been a focus in many fields, for instance, chemistry, physics and material. After the synthesis of fullerenes C₆₀. more and more fullerenes have been synthesized. There are a lot of study on the lager fullerenes. However, for the small carbon clusters C_n, nj60. due to their unstable structure, they are less studied, their characteristics are still mysterious. For derived fullerenes, metallofullerenes is one of the most important compounds. The unique endo-hedral structure can be used to synthesize new materials. Looking forward to their wide variety of applications, we have studied fullerenes and their:1, A series of low mass fullerenes C_n(n=20, 24. 28, 32, 36. 40) and their B, N-doped structure have been optimized, and the NICS values at the cage center have been calculated.2, Three low mass fullerenes C₂₈, C₄₀, C₅₆ with T_d symmetry and their B-N het-erofullerenes have been studied, the aromaticity of them have been discussed. The calculations above were performed with Guassian03 program, DFT B3LYP/6-31(g)* level.3, Yb@C₇₄(II) is a metallofullerenes synthesized recently. The motion of Yb in C₇₄ have been studied. ADF program is an effective method, which considers the effect of principle of relativity of Yb to calculation result.