Molecular and electronic tuning of Si/carbon nanotube hybrid system
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- タイトル別名
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- Molecular and electronic tuning of Si carbon nanotube hybrid system
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<jats:p> In complex structures such as conjugated Si nanoparticles on carbon nanotubes (CNT), new properties arise out particle size control or nanoparticle–nanotube contact. In this work, the interaction of Si clusters (Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub>, <jats:italic>n</jats:italic>=1–4) with metallic (5,5) single-wall carbon nanotube (SWCNT) is investigated using first principles calculations based on density functional theory, to show that electronic property of the Si/SWCNT system can change via Si–SWCNT conformation alone. Planar Si clusters on SWCNT exhibit the same metallic property regardless of size. However, once the planarity of Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub> is lost, which happens when Si adsorption sites shifts towards the top and the Si–C bonds bend resulting to a buckled Si<jats:sub> <jats:italic>n</jats:italic> </jats:sub> configuration, a band gap of ∼0.32 eV in the entire Si/SWCNT system is introduced. The migration behavior of Si adatoms shows ease of cluster formation due to surface curvature. Such cluster formation can be accommodated by a distortion in the C–C bonds of CNT. Mechanism for the opening of the SWCNT band gap is presented. </jats:p>
収録刊行物
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- Japanese journal of applied physics : JJAP
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Japanese journal of applied physics : JJAP 50 (4), 045101-, 2011-04
Tokyo : The Japan Society of Applied Physics
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詳細情報 詳細情報について
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- CRID
- 1520853833131113088
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- NII論文ID
- 40018800886
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- NII書誌ID
- AA12295836
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- ISSN
- 00214922
- 13474065
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- NDL書誌ID
- 11075915
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- 本文言語コード
- en
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- NDL 雑誌分類
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- ZM35(科学技術--物理学)
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- データソース種別
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- NDL
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