Small Si clusters on surfaces of carbon nanotubes...

Structures of small Si clusters, Sin, on surfaces of carbon nanotubes have been studied by molecular dynamics simulation. We show that the lowest-energy structures of Sin are three-dimensional clusters rather than thin Si sheets covering the surface of a nanotube. As n increases from 10 to 30, Sin undergoes structural transitions from a tent-like structure (with nanotube surface as its base) to a cage-like structure (without interior atoms) and further to a spherical compact structure (with interior atoms). Our results are different from the structures of small Si clusters found in a free space without Si-nanotube interaction.