Modeling the relaxed cohesive energy of metallic nanoclusters

A model is developed to calculate the cohesive energy of metallic nanoclusters with relaxed structure. It is found that the relaxed cohesive energy is higher than that of the un-relaxed one due to relaxation process decreasing the total energy. The relaxed nanoclusters in present model are more close to real ones, and the efficiency of the model is confirmed by molecular dynamics results on Cu nanoclusters.