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标题：First-Principles Calculation on Initial Stage of Oxidation of Si (110)-(1 × 1) Surface
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作者：Takahiro Nagasawa ; Koji Sueoka
期刊名称：Advances in Condensed Matter Physics
印刷版ISSN：1687-8108
电子版ISSN：1687-8124
出版年度：2011
卷号：2011
DOI：10.1155/2011/216065
出版社：Hindawi Publishing Corporation
摘要：The initial stage of oxidation of an Si (110)-(1 × 1) surface was analyzed by using the first-principles calculation. Two calculation cells with different surface areas were prepared. In these cells, O atoms were located at the Si–Si bonds in the first layer (A-bonds) and at the Si–Si bonds between the first and second layers (B-bonds). We found that (i) the most stable site of one O atom was the A-bond, and (ii) an O (A-bond) –Si–O (A-bond) was the most stable for two O atoms with a coverage ratio of 𝑅ox=0.06 while an O (A-bond) –Si–O (B-bond) was the most stable for 𝑅ox=0.10. The stability of O (A-bond) –Si–Si–O (A-bond) was less than the structures obtained in (ii). The other calculations showed that the unoxidized A-bonds should be left when a coverage ratio of 𝑅ox is close to 1. These simulations suggest that the O atoms will form clusters in the initial stage of oxidation, and the preferential oxidation will change from the A-bonds to the B-bonds up to the formation of 1 monolayer (ML) oxide. The results obtained here support the reported experimental results.