書誌事項
- タイトル別名
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- Recent Progress in Theoretical Study of Formation of Semiconductor Surfaces and Interfaces Based on Microscopic Processes. Large-scale Modeling of Silicon-dioxide Films by Means of Molecular Dynamics.
- 分子動力学法によるシリコン酸化膜の大規模モデリング
- ブンシ ドウリキガクホウ ニ ヨル シリコン サンカ マク ノ ダイキボ モデリング
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Large-scale modeling of ultra-thin SiO2 films on Si(001) surfaces has been performed by means of molecular dynamics utilizing our original inter-atomic potential energy function for Si, O mixed systems. The SiO2 film is formed by layer-by-layer insertion of O atoms into Si-Si bonds in a Si wafer from the surface. The obtained models reproduce quantitatively the structural transition layers near the interface. Through a modeling of vicinal SiO2/Si(001) model including atomic steps, it has been found that oxide film near the step-edge is preferentially amorphized. For a more advanced modeling method, we propose a new simulation procedure where O atoms are introduced into the substrate in one-by-one manner. In the calculation, the oxidation is started from the surface and abrupt change in composition at the SiO2/Si interface is reproduced. Thus, the classical molecular dynamics is a powerful method together with a simplified inter-atomic potential function applicable to mixed systems.
収録刊行物
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- 表面科学
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表面科学 23 (2), 74-80, 2002
公益社団法人 日本表面科学会
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詳細情報 詳細情報について
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- CRID
- 1390282681432509952
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- NII論文ID
- 10008008281
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- NII書誌ID
- AN00334149
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- COI
- 1:CAS:528:DC%2BD38XjtVelsLw%3D
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- ISSN
- 18814743
- 03885321
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- NDL書誌ID
- 6066167
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
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- 抄録ライセンスフラグ
- 使用不可