Y_n(n=2-8)小团簇的结构与稳定性研究

Density Functional Study of Structure and Stability of Small Yttrium Metal Clusters

采用密度泛函DFT中的B3LYP方法,选择LANL2DZ基组,优化并得到了Yn(n=2-8)小团簇的基态平衡结构,计算出了团簇的原子化能.结果表明,钇原子之间形成团簇最稳定的结构是倾向于平均配位数最大,十分类似于惰性元素的“软球模型”;团簇的平均原子化能随团簇的增大而增加.

The ground state equilibrium geometrical structures of small Y. （n = 2-8） clusters are optimized by mean of density functional theory, and the atomization energies are calculated. The results show that the most stable structures of clusters tend to maxiraise the average coordination number of Y atoms. The stability structure of Y. is similar to the ＂soft ball model＂ of the noble gas, It is shown that the average atomization energy increases with the increase of the cluster size.