Structural evolutions of supported Co clusters with different configurations on the Cu(010) substrate

• Stability of supported cluster is adverse to the epitaxial growth.
• Stable supported position and structure are respectively (111) facet and icosahedron.
• Supported (111) facet changes to stack along the (100) of the substrate.
• Epitaxial temperature and the magnitude are related to the cluster structure.

Structural evolutions of Co561 clusters supported on the Cu(010) substrate were studied by molecular dynamics simulation using an embedded atom method. Energy, snapshot, pair distribution function and epitaxial factor were used to analyze the effects of supported position, configuration and temperature on the structural evolutions. It is found that the energy of the cluster changes significantly with varying the supported position and the original configuration. The most stable supported position is (111) facet. As a function of configuration the stability decreases in the order: icosahedron > truncated octahedron > decahedron > cuboctahedron > sphere. Supported (111) facet changes to stack along the (100) of substrate. Epitaxial growth on the substrate occurs for all configurations. The epitaxial temperature and the amount of epitaxial atoms are related to the configuration. The epitaxial growth is adverse to the stability of the cluster, while the epitaxy has no effect on the crystal structure of the supported cluster. The energy of the cluster is reduced by the epitaxial growth and atomic penetration into the substrate but is enhanced by the distortion of the cluster on the substrate.