摘要
利用 Gaussian98程序 ,采用密度泛函 ( DFT)方法中的 B3LYP,选用 6 -31 G基组对富勒烯 ( Fullerene)C40 的 6种异构体 [D5d,Td,D2 h,C3 v,D2 ( ) ,D2 ( ) ]进行了几何构型优化 ,其中 ,对于 Td 对称性的 C40 由于易发生 Jahn-Teller畸变 ,则降低其对称性为 D2 d,再进行优化 .对它们的平衡几何和电子结构进行了比较具体的分析 ,同时 ,根据计算得到的总能量推断出这 6种异构体的稳定性顺序是 D2 ( ) >D5d>Td>C3 v>D2 h>D2 ( ) .
The Becke-3-Lee-Yang-Parr(B3LYP) method and 6-31G basis set was employed to study the equilibrium geometries and electronic structures of six kinds of C 40 fullerene isomers, i.e., the isomers with D 5d, T d, D 2h, C 3v, D 2(Ⅰ) and D 2(Ⅱ) symmetries. Due to the Jahn-Teller distortion we calculated the D 2d(T d) structure in stead of T d strucure of C 40. Mealwhile, the stability order of the six kinds of C 40 isomers was judged from the total energies of them.According to our calculations, the stability order is \{D 2(Ⅰ)>\}D 5d>D 2d(T d)>C 3v>D 2h>D 2(Ⅱ), which is in good agreement with Salcedo et al.′s computational result of D 5d>D 2d>D 2h at the HF/3-21G level, and is consistent with Zhang et al.′s proposal that the D 2(Ⅰ) structure of C 40 isomers is the most stable one. In addition, our calculated results also confirmed that the HOMo-LUMO gap is not reliable to predict the stability of fullerenes.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2003年第1期105-108,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金 (批准号 :2 9892 16 8
2 0 0 730 14 )资助
