First-principles Molecular-dynamics Simulations of Ammonia Adsorption on Si(001) Surface.
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- HIROSE Kikuji
- 正会員 大阪大学大学院工学研究科
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- GOTO Hidekazu
- 正会員 京都工芸繊維大学工芸学部
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- MORI Yuzo
- 正会員 大阪大学大学院工学研究科
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- YOSHII Kumayasu
- 正会員 大阪大学大学院工学研究科
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- YASUTAKE Kiyoshi
- 正会員 大阪大学大学院工学研究科
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- KAKIUCHI Hiroaki
- 正会員 大阪大学大学院工学研究科
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- SAKAMOTO Masao
- 正会員 新技術事業団
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- TSUTSUMI Ken-ichi
- 大阪大学大学院
Bibliographic Information
- Other Title
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- Si(001)表面におけるアンモニア吸着過程の第一原理分子動力学シミュレーション
- Si 001 ヒョウメン ニ オケル アンモニア キュウチャク カテイ ノ ダ
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Abstract
Adsorption processes of NH3 on Si (001) -2×1 surface have been investigated by the first-principles molecular-dynamics simulations. The total energy calculation shows that NH3 adsorbs molecularly on the cave site with the adsorption energy of 5.89eV and the relaxation of surface Si dimers is crucial in determining the adsorption eitergy. The optimized configuration of the adsorbed NH3 is found at 1.86Å above the topmost Si surface with the N-H bond length of 1.32Å and the H-N-H bond angle of 92.0°.The dissociative adsorption process of NH3 is also studied. The decomposition process of NH3 to form NH2 and H has the activation barrier of at most 0.4 eV. After the decomposition, however, both NH2 and H adsorb to the Si surface dangling bonds without activation barrier. The dissociative adsorption is more stable than the molecular adsorption of NH3; the total energy of the former is 7.37eV, while that of the latter is 5.89eV.
Journal
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- Journal of the Japan Society for Precision Engineering
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Journal of the Japan Society for Precision Engineering 61 (12), 1755-1759, 1995
The Japan Society for Precision Engineering
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Details 詳細情報について
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- CRID
- 1390282679741403904
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- NII Article ID
- 110001371800
- 10006465088
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- NII Book ID
- AN1003250X
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- ISSN
- 1882675X
- 09120289
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- NDL BIB ID
- 3638783
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- Text Lang
- ja
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed