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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/10841

Title: Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study
Authors: Nishio, Kengo
Ozaki, Taisuke
Morishita, Tetsuya
Mikami, Masuhiro
Issue Date: 2008-05-12
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 77
Number: 20
Start page: 201401-1
End page: 201401-4
DOI: 10.1103/PhysRevB.77.201401
Abstract: 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.
Rights: Kengo Nishio, Taisuke Ozaki, Tetsuya Morishita, and Masuhiro Mikami, Physical Review B, 77(20), 2008, 201401. Copyright 2008 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.77.201401
URI: http://hdl.handle.net/10119/10841
Material Type: publisher
Appears in Collections:z10-10-1. 雑誌掲載論文 (Journal Articles)

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