Molecular Dynamics Investigations Of Cu₁₃ Clusters, Au₁₁₆ Clusters, And Deposited Copper Atoms On Cu(001) Surfaces

During recent decades, due to rapid advancements in novel electronic nano-devices and nano-catalysis, and novel experimental technique and tools, the structures of noble particles on different substrates have been hot research topics for experimental and theoretical researchers. However, it is difficult to directly observe the details of the structural change in laboratory. Computer simulations on semi-experience or experience potentials provide possibilities to investigate structural changes on atomic scale.This paper aims to explore the structure changes of a complete icosahedral Cu13 cluster, a FCC Au116 cluster, and deposited Cu atoms on Cu(001) surfaces using molecular dynamics(MD) on Johnson's embedded atom method(EAM) for Au-Cu binary alloys. The simulation results from atomic density distributions, atomic average energy, atomic adsorption energy show that:â… . The geometry and adsorption energy of this Cu13 cluster are affected by adsorption sites and temperature. At a low temperature, its geometry and adsorption energy are apparently affected by the adsorption sites. At a relative high temperature, this kind of affection is decreased. The adsorption energy is related to the number of atoms in the first layer of the adsorbed cluster on the substrateâ…¡. Atomic structures at the interface of Au cluster/Cu substrate are affected by shallow groove structures on Cu substrates and temperature. The affection is more apparent for the atoms of this Au cluster in the interface, and a wide groove structure and high temperature will improve the position interchanges among atoms respectively from the cluster and substrates.â…¢. During the deposition of Cu atoms having different incident energies on Cu (001) surface with different shape grooves, the structures are affected by both the depth of groove and the incident energy. For a certain range of the incident energy, the increase of the incident energy can be benefit to obtain the more stable structures. Because of competitive growth along three directions from the surfaces of these grooves, these is a local region where its atomic arrangement is different from its near atomic regions. The shape of the substrate and the incident energy affect this local region. During the deposition, the sputtered atoms are observed, and they maybe produced when the incident energy is high.