Site- and Structure-Dependent Cohesive Energy in Several Ag Clusters

The cohesive energy of Ag clusters at any site x with the magic number N [E-cx(N)] is determined through calculating the vacancy formation energy E-vx(N) using density functional theory and theoretical modeling. It is found that E-cx(N) is quite distinct at different surface and interior atomic sites within the same cluster. E-cx(N) Is also structure dependent. E-cx(N) values of the core atoms with an icosahedron structure are much larger than the corresponding bulk value E-c(infinity) due to the pressure-induced d-d shells repulsion and the sp-d hybridization weakening.