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https://hdl.handle.net/10119/10841
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| 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: | https://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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