AunLa(n=1~8)团簇的密度泛函研究简

采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好.

Density functional theory study of AunLa (n=1-8) clusters

The density functional method B3LYP with LanL2DZ basis sets has been The possible stable configuration of AunLa (n=1-8) clusters are optimized by the density functional method B3LYP with LanL2DZ basis sets. For the most sable structures of AunLa (n=1-8) clusters, the stabilities and electronic properties are calculated and discussed. The results show that the ground-state structures with n=3-8 have three-dimensional structures in which the La atoms tend to bind more Au atoms. Based on the analyses of the second-order energy differences, the energy gaps and the hardnesses, we found that the AunLa (n=1-8) clusters with even-number of atoms except AuLa keep higher relative stabilities than the neighboring clusters with odd-number atoms. The Au3La cluster is the most stable cluster compared to other AunLa (n=1, 2, 4-8) clusters.