First-principles Molecular-dynamics Simulations of Material Surface Processing. H-termination Process of Si(001)Surface.

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  • 材料表面現象の第一原理分子動力学シミュレーション　シリコン単結晶（００１）表面の水素終端化反応
  • 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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Abstract

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.

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