Study Of Stable Structure And Energy Of Copper Clusters By Computer Simulation

The study of clusters has become an interesting research in recent years, due to its particular geometric structures, unique physical and chemical properties and potential applications. In this work, the structure and energy of copper clusters in which atom number is from 70 to 150 are simulated by Monte Carlo Method and Embedded-atom Method.The following work has been proceeded:1. Parameter correction and application of the Embedded-atom Method Potential in the investigation of small copper clusters.2. The variety of structure and energy of copper clusters along with atomicity increasing.Following results were obtained:1. For copper clusters size range 2 to 20, parameters of Embedded-atom Method should beα=5.858,β=5.892 andγ=6.258; as n>20,α=5.90,β=5.85,γ=6.30.2. A majority of copper clusters(n=70-150) are formed by appending or decreasing atoms to icosahedral packing, but a minority appears strange structures, such as n=112, 119, 130,141, appearing decahedronlike and fcc-like geometries.3. The structure of Cu₁₄₇ is based on three-layer icosahedral packing; a few atoms are in the fourth-layer. The basic structures of Cu₁₄₈, Cu₁₄₉ and Cu₁₅₀ are similar to Cu₁₄₇, but plus one, two and three atoms.4. The most stable structures, called as the magic number of copper clusters, are formed when the numbers of copper atoms are n=77, 90, 95, 117, 121, 131, 135, 139, 142,.5. For n>150, Monte Carlo Method is not efficient to calculate geometries structure. Better calculation method should be employed in further research.