Configurations of C50 fullerene and its two dimers C100 and C101 were optimized at B3LYP/6-31G(superscript *) level.

• 摘要运用B3LYP方法在6-31G(上标*)基组水平上对C50富勒烯以及它的两个不同二聚物C100、C101的几何构型进行了全优化。