抄録
The formation process of stacking-fault (SF) triangles during the Si(111) 1 x 1→7 x 7 reconstruction has been studied using the quantum chemical theoretical calculations. On the basis of the propagation and subsequent merging mechanism of the SF areas proposed by one of authors (I.O.), several reaction paths to complete a single SF triangle have been examined. The most probable formation process of SF triangles has been determined from the their lowest energy reaction path. A comparison of total energy changes along the SF triangle formation both with and without oxygen atoms indicated a preference of oxygen incorporation in the formation of 7 x 7 dimer-stacking-fault (DS) structure, which was compatible with the recent experimental results suggesting the important role of oxygen in the 7 x 7 reconstruction. The effect of the step edge has also been discussed.
| 元の言語 | English |
|---|---|
| ページ（範囲） | 119-128 |
| ページ数 | 10 |
| ジャーナル | Surface Science |
| 巻 | 394 |
| 発行部数 | 1-3 |
| 出版物ステータス | Published - 1997 12 19 |
| 外部発表 | Yes |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
これを引用
Theoretical investigation on the formation process of the stacking-fault triangle in the Si(111)-7 x 7 structure. / Hoshino, T.; Kamijou, N.; Fujiwara, H.; Watanabe, Takanobu; Ohdomari, I.
：: Surface Science, 巻 394, 番号 1-3, 19.12.1997, p. 119-128.研究成果: Article
}
TY - JOUR
T1 - Theoretical investigation on the formation process of the stacking-fault triangle in the Si(111)-7 x 7 structure
AU - Hoshino, T.
AU - Kamijou, N.
AU - Fujiwara, H.
AU - Watanabe, Takanobu
AU - Ohdomari, I.
PY - 1997/12/19
Y1 - 1997/12/19
N2 - The formation process of stacking-fault (SF) triangles during the Si(111) 1 x 1→7 x 7 reconstruction has been studied using the quantum chemical theoretical calculations. On the basis of the propagation and subsequent merging mechanism of the SF areas proposed by one of authors (I.O.), several reaction paths to complete a single SF triangle have been examined. The most probable formation process of SF triangles has been determined from the their lowest energy reaction path. A comparison of total energy changes along the SF triangle formation both with and without oxygen atoms indicated a preference of oxygen incorporation in the formation of 7 x 7 dimer-stacking-fault (DS) structure, which was compatible with the recent experimental results suggesting the important role of oxygen in the 7 x 7 reconstruction. The effect of the step edge has also been discussed.
AB - The formation process of stacking-fault (SF) triangles during the Si(111) 1 x 1→7 x 7 reconstruction has been studied using the quantum chemical theoretical calculations. On the basis of the propagation and subsequent merging mechanism of the SF areas proposed by one of authors (I.O.), several reaction paths to complete a single SF triangle have been examined. The most probable formation process of SF triangles has been determined from the their lowest energy reaction path. A comparison of total energy changes along the SF triangle formation both with and without oxygen atoms indicated a preference of oxygen incorporation in the formation of 7 x 7 dimer-stacking-fault (DS) structure, which was compatible with the recent experimental results suggesting the important role of oxygen in the 7 x 7 reconstruction. The effect of the step edge has also been discussed.
KW - Semi-empirical models and model calculations
KW - Semiconducting surfaces
KW - Silicon
KW - Single crystal surfaces
KW - Surface relaxation and reconstruction
UR - http://www.scopus.com/inward/record.url?scp=0031362829&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031362829&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0031362829
VL - 394
SP - 119
EP - 128
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-3
ER -