Molecular Dynamics Study on Deposition Behaviors of Au Nanocluster on Substrates of Different Orientation

摘要

Effects of the substrate orientation on the homo-epitaxial rearrangement of the deposited Au cluster were studied by molecular dynamics (MD) simulation using embedded-atom method (EAM) potential. (011), (001), and (111) low indexed surfaces were used as a substrate with clusters of 321, 1055 or 1985 atoms at 300 K. When the cluster has 321 atoms, the epitaxial rearrangement of the cluster was achieved by collective motion of the cluster atoms irrespective of the substrate orientation. However, the cluster has more than 1055 atoms, the deposition behaviors drastically changed and was affected by the substrate orientation. The (011) substrate has the lowest degree of epitaxy. As the symmetry of the substrate increase from (011) to (111) orientations, the epitaxial rearrangement was improved.