摘要
采用密度泛函理论 ,在B3LYP/6 3 1G 水平下 ,对B2 4N2 4笼状团簇的 12种异构体进行了优化 ,并对它们的几何构型、化学键性质、振动光谱和稳定性进行了探讨 .研究表明 :具有S8对称的含有 2个八元环、8个四元环和 16个六元环的结构h是B2 4N2 4笼状团簇最稳定的异构体 ,只存在B—N键 ,而无N—N和B—B键 .含有五元环结构的稳定性最低 .B—B和N—N键对的数目越多 ,结构的稳定性越低 .12种异构体的稳定性顺序为h >a >b >i>g >l >c >k >j>d >e >f.
Twelve isomers of B 24N 24 fullerene-like cage clusters were studied with density functional theory (DFT) B3LYP/6-31G* method. The geometries, harmonic frequencies, character of chemical bond and relative energies were discussed. The result indicates that the S 8 symmetry isomer of B 24N 24 cluster h, which contains 8 four-, 16 six- and 2 eight-membered rings, without direct B-B and N-N bondings, turned out to be the ground state. It is noted that by increasing the B-B and N-N bond pairs and the number of five-membered ring content, the stability of the B 24N 24 cage is decreased. The order of stabilities for the twelve isomers is h>a>b>i>g>l>c>k>j>d>e>f.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2004年第1期28-33,共6页
Acta Chimica Sinica
基金
山西省自然科学基金 (2 0 0 1 1 0 1 5)
教育部骨干教师资助计划项目
