基于密度泛函理论研究了BenNa(n=2~14)团簇的最低能量结构及其电子性质,具体采用的计算方法是B3LYP/6-311G(d).对于每一尺寸的团簇,我们从多个可能构型出发来寻找其最低能量结构.计算结果表明:钠原子易于附着在铍团簇的表面;Be4Na和Be9Na均具有较高的平均结合能及能隙,n=4,9是团簇的幻数;在所有的BenNa(n=2~14)团簇中,钠原子均失去电子;随着团簇尺寸n的增大,团簇内部原子间的相互作用是共价键和金属键共存. The lowest energy structure and electronic properties of BenNa (n = 2 ~ 14) clusters have been studied based on the density functional theory, and the specific calculation method is B3LYP / 6-311G (d). For each size cluster, The lowest energy structure is found from several possible configurations. The calculated results show that sodium atoms tend to adhere to the surface of beryllium clusters. Both Be4Na and Be9Na have higher average binding energies and energy gaps, n = 4 and 9 In all BenNa (n = 2 ~ 14) clusters, sodium atoms lose their electrons; as the cluster size n increases, the inter-cluster interactions are covalent bonds and Metal keys coexist.