Density functional study of Ag_(n-1)Y(n=2-10) clusters

摘要

Employing the density functional theory,we investigate the lowest-energy geometric,the stable and the electronic properties of Agn-1Y（n = 2-10） clusters in this paper.The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level.Meanwhile,the differences in geometry,stability and electronic properties between Agn and Agn-1Y（n = 2-10） clusters are also studied.The results show that for the doping of the yttrium atoms,the structures and the average binding lengths of the Agn clusters are greatly changed.In addition,the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms.In addition,the chemical stabilities of the Agn-1Y clusters are still improved compared with that of the three-dimensional Agn clusters.