The diffusive nature of Au and Pt clusters supported on various carbon nanotubes was studied using molecular dynamics simulations. It was found that the cluster/nanotube interface was essential and that the matching between the diffusion pathways on the nanotube, and the linear atomic arrangements of the bottom layer of the clusters, controlled the diffusion behavior of the clusters. The atomic arrangement of the cluster bottom layer was independent of the type of nanotube. The direction and the gap of the diffusion pathways on the nanotubes were quite dependent upon the chirality and radius of the nanotubes.

Molecular Dynamics Simulation of the Diffusion of Au and Pt Nanoclusters on Carbon Nanotubes. D.H.Seo, H.Y.Kim, J.H.Ryu, H.M.Lee: Journal of Physical Chemistry C, 2009, 113[24], 10416-21