Journal
PHYSICAL REVIEW B
Volume 77, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.201401
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We study the formation of Si nanowires inside carbon nanotubes by using a combination of empirical molecular-dynamics and first-principles approaches. Molecular-dynamics simulations demonstrate that liquid Si encapsulated into a (13,0) nanotube crystallizes into a nanowire composed of linked Si 16 fullerene cages. On the other hand, a nanowire composed of linked Si-20 fullerene cages forms inside a (14,0) nanotube. The stabilities of these nanowires are further confirmed by first-principles calculations. We also find that the freestanding Si-16-linked nanowire is a metal, while the Si-20-linked nanowire is a semiconductor. The present findings suggest that the choice of the nanotube size allows us to control the structure of Si nanowires, and therefore to tailor the material properties.
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