Computational study on Cu clusters supported on Au(010) surfaces at atom scale

摘要

The geometry structure and adsorption energy of Cu cluster adsorbed on Au (010) surface were affected by both the height of adsorption site and temperature. The height of adsorption site has major impact on the geometry structure and adsorption energy of the cluster when the temperature is low; while it has minor impact on the geometry structure and adsorption energy of the cluster at higher temperature. The adsorption energy is relevant to the atom number of the first layer on the surface vector of the clusters. The structural of Cu clusters on Au surface and its diffusion properties were studied in this paper by molecular dynamics simulation method and computer graphics techniques. The interaction potential between atoms is adopted by EAM form proposed by Johnson, simulation adopted by canonical ensemble of molecular dynamics method, and computer simulation was adopted to simulate the atomic structure of copper clusters of different amounts of atomic layers at different temperature during heating process. Moreover the analysis of the distribution function and the mean square displacement curve were performed by two representativ kinds of copper clusters Cu_(55), Cu_(201).