Oxidation of the Si(001) surface: lateral growth and formation of P(b0) centers.
Oxidation of the Si(001) surface: lateral growth and formation of P(b0) centers.
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Si(001) 表面的氧化：横向生长和 P(b0) 中心的形成。
DOI：
10.1103/physrevlett.91.146102
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发表时间：
2003
影响因子：
8.6
通讯作者：
T. Uda
中科院分区：
文献类型：
--
作者：
T. Yamasaki;Koichi Kato;T. Uda
通过第一性原理计算，研究了100多个氧覆盖率高达两个单层（ML）的氧吸附配置。据发现，氧化几乎横向进行。当覆盖率超过1.25 ML时，在第二层和第三层之间引入的氧原子在第二层中的桥接位点处被捕获，产生双重配位的Si原子。这种双重协调的Si原子的发射在第四层中留下弱键合的Si对。当这样的对碰巧彼此靠近生成时，它们会转化为Si三聚体链，两端各有一个P（b0）中心。
More than 100 oxygen-adsorbed configurations with oxygen coverage of up to two monolayers (ML) were studied through first-principles calculations. It was found that oxidation proceeds almost laterally. When the coverage exceeds 1.25 ML, oxygen atoms introduced between the second and third layers are captured at a bridging site in the second layer, generating twofold-coordinated Si atoms. Emission of such twofold-coordinated Si atoms leaves weakly bonded Si pairs in the fourth layer. When such pairs happen to be generated close to each other, they transform into a chain of Si trimers with one P(b0) center at each end.