The soft deposition of Cu13 and Co13 clusters and their subsequent diffusion behaviors on the Cu(001) surface were studied via molecular dynamics simulations with many-body potential based on the tight-binding model. Terrace-step-kink structures were used for the description of the substrate geometries. The results showed that the final morphologies and the binding energies of the deposited clusters depended sensitively on the substrate surface geometries. The diffusion behaviors of the clusters on the substrate were investigated via annealing the cluster-substrate systems at 300, 500 and 800K. It was shown that the significantly different diffusion behaviors of Cu13 and Co13 clusters were associated with different interactions between Cu-Cu, Co-Co, and Cu-Co atoms. The results also revealed that the Cu13 and Co13 clusters collapse on the terrace at 800K via the solid-on-solid settling mechanism. A new collapse mechanism was also discovered during the collapse process of Co13 cluster, which suspended the transformation from a three-dimensional adsorbed cluster to a two-dimensional one.

Comparative Study of Cu13 and Co13 Clusters Deposition and Diffusion on the Cu(001) Surface. Zhang, J.H., Zhang, Y., Wen, Y.H., Zhu, Z.Z.: Computational Materials Science, 2010, 48[2], 250-7