采用密度泛函(DFT)中的B3LYP方法,选择CEP-31g基组,优化并得到了MgnLa(n=2-6)小团簇的基态平衡结构,计算出了掺杂团簇的基态结构的平均键长、对称性、费米能级、能级间隙、束缚能、总能的二阶差分.结果表明,随着团簇原子数的增加,La原子更容易趋于团簇表面位置.与未掺杂Mg团簇相比,La原子多采用取代其稳定基态结构的一个Mg原子形成掺杂团簇的稳定结构.从有限的结果看,其中Mg3La和Mg6La的结构更为稳定. The B3LYP method in density functional theory (DFT) was used to select the CEP-31g basis set. The ground-state equilibrium structure of MgnLa (n = 2-6) clusters was optimized and the ground- Average bond length, symmetry, Fermi level, energy level gap, bound energy and total energy.The results show that La atom tends to cluster more easily with the increase of the number of clusters. Compared with undoped Mg clusters, most of the La atoms adopt a Mg atom instead of their stable ground state to form a stable structure of doped clusters. From the limited results, the structures of Mg3La and Mg6La are more stable.