论文部分内容阅读
用密度泛函理论(DFT)B3LYP方法,在3-21G水平上系统研究了C_(36)二聚体(C_(36))_2的可能的稳定结构及其稳定性.结果表明,两个C_(36)的腰带六元环面对面以两根C—C键连接且具有D_(2h)对称性的结构的能量最低.在所研究的二聚体(C_(36))_2中,C_(36)笼间键长在0.151～0.169nm之间,表明C_(36)单体间均以共价键结合.(C_(36))_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_(36))_2性质的影响.
The possible stable structures and their stability of C_ (36) dimer (C_ (36)) _2 were systematically investigated at the level of 3-21G by density functional theory (DFT) B3LYP method. The results show that the two C_ (36) has the lowest energy of a six-membered ring face-to-face structure connected by two C-C bonds and has D 2h symmetry.In the studied dimer (C_ (36)) _ 2, ) Between the cages is between 0.151 and 0.169 nm, indicating that all the C_ (36) monomers are covalently bonded. The stability of (C_ (36)) __2 and the intercalary bond length are closely related to the bonding atoms In addition, the calculated electronic structure is also given and its effect on the (C_ (36)) _2 properties is also discussed.