In this paper, using the first principles method which base on density function theory(DFT), we calculated the structures and electronic properties of ground states of (CdSe)_n and (HgTe)_n(n=1~7) clusters with the generalized gradient approximation(GGA).

• 本文采用基于密度泛函理论的第一性原理方法,在GGA 下,计算了团簇(CdSe)_n 和(HgTe)_n n=1 到7 的基态几何结构、态密度、结合能及能隙等。