C24和B12N12团簇的结构与稳定性

本文采用量子化学密度泛函理论的B3LYP/6-31G*方法,对C24和B12N12团簇的12种异构体进行了优化,并对它们的几何构型、振动频率、核独立化学位移(NICS)和结合能进行了理论探讨, 比较了C24和B12N12团簇结构的稳定性。研究表明:C24团簇的最稳定几何构型为类石墨结构d,B12N12团簇的最稳定结构为4/6笼状结构g。C24异构体的稳定性大小顺序为d > b > f > c > a > e。B12N12团簇异构体稳定性大小顺序为a > f> c> d > e >b。

Structures and Stabilities of C24 and B12N12 Clusters

Twelve isomers of C24 and B12N12 clusters were studied with density functional theory (DFT) at B3LYP/6-31G* level. The geometries, harmonic frequencies, nucleus independent chemical shifts (NICS) and stability were discussed at the same levels. The stabilities of C24 and B12N12 isomers were compared, indicating the D6h symmetry d isomer of C24 cluster and the Th symmetry g isomer of B12N12 cluster are the most stable structures with the orders of stabilities for C24 and B12N12 isomers as follows: d > b > f > c > a > e and a > f > c > d > e>b, respectively.