C~3~6二聚体的结构和稳定性的理论研究

用密度泛函理论(DFT)B3LYP方法，在3-21G水平上系统研究了C~3~6二聚体(C~3~6)~2的可能的稳定结构及其稳定性。结果表明，两个C~3~6的腰带六元环面对面以两根C－C键连接具有D~2~h对称性的结构的能量最低。在所研究的二聚体(C~3~6)~2中，C~3~6笼间键长在0.151～0.169nm之间，表明C~3~6单体间均以共价键结合。(C~3~6)~2的稳定性以及笼间键长与成键原子的位置密切相关。本文还给出了计算所得的电子结构，并讨论了其对(C~3~6)~2性质的影响。

Theoretical studies on structures and stability of C~3~6 dimers

Possible stable structures of C36 dimers ((C36)2) are investigated using B3LYP hybrid Hartree -Fock/density- functional - theory method at 3 - 21G level. The most energetically favorable structure is predicted to be the D2h isomer of which the two C36 are joined by two C-C bonds through face to face of hexagon planes. The calculated results lead to the bond length of 0.151 - 0.169nm between the two C36 cages for all the (C36)2 studied here, which indicates that the two C36 are bounded covalently. The stability and the lengths of bonds linking the two C36 cages for the (C36)2 are highly correlated to the binding position. The electronic structures and their influences on the properties of (C36)2 are also discussed.