Investigation of structures and properties of Agn-1Si clusters(n=5-10)
The geometric structures and electronic properties of silicon doped silver clusters Agn-1Si(n=5-10)have been investigated by using density functional theory.The structures of Ag5Si and Ag7Si clusters with lower energy than the previous reports have been find.The energy gaps,average binding energies and second-order energy differences of the clusters exhibit that the additional silicon atom can enhance the stability of the cluster structures and make the clusters more compact,where the Ag4Si cluster with eight valance electrons dem-onstrates remarkable stability in the range from n=5 to 10.The deformation charge densities of Agn-1Si(n=5-10)present the charges transfer between the silicon atom and adjacent silver atoms.There are prominent co-valent interactions,which lead to the enhanced stability of clusters.
ClusterSilicon doped silver clusterDensity functional theory
万方数据
