The geometric properties of C82 and Ce@C82, and the electronic properties of C82 ,Ce@C82 and[Ce@C82]- are studied using the density functional theory (DFT) in this paper.

• 本文采用基于第一性原理密度泛函理论方法对富勒烯C_(82)和内掺金属富勒烯CeC_(82)的几何结构；及C_(82)、CeC_(82)和[CeC_(82)]~-团簇的电子结构特性进行了分析。