書誌事項
- タイトル別名
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- First-principles Molecular-dynamics Simulations of Material Surface Processing. H-termination Process of Si(001)Surface.
- ザイリョウ ヒョウメン ゲンショウ ノ ダイ 1 ゲンリ ブンシ ドウリキガク
- H-termination Process of Si (001) Surface
- シリコン単結晶(001)表面の水素終端化反応
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抄録
In order to analyse material surface processing, first-principles molecular-dynamics simulations are carried out. Density-functional theory, norm-conserving pseudopotential and plane-wave basis are used. Atomic, bond populations and local energy are proposed as estimation parameters of the stability of material surface atoms. As an example of application, H-termination process of Si (001) surface atom is numerically analysed. The results are the followings: The backbond strength of F-terminated Si surface atom decreases, and the Si atom shifts upward from the surface. When HF molecule attacks to the weakened Si backbond, the backbond vanishes and the H atom of HF moves to the Si atom of the second layer. From these results, it is confirmed that proposed method is useful to analyse surface chemical processes.
収録刊行物
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- 精密工学会誌
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精密工学会誌 60 (3), 402-406, 1994
公益社団法人 精密工学会
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詳細情報 詳細情報について
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- CRID
- 1390001204765823232
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- NII論文ID
- 10004151247
- 110001371599
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- NII書誌ID
- AN1003250X
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- ISSN
- 1882675X
- 09120289
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- NDL書誌ID
- 3864138
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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
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可