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

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 Agnand 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 Agnclusters are greatly changed.In addition,the thermodynamic stabilities of the Agnclusters 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 Agnclusters.