Origin of O 1s core-level shifts on oxygen adsorbed Si(111)-(7x7)
Origin of O 1s core-level shifts on oxygen adsorbed Si(111)-(7x7)
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氧吸附 Si(111)-(7x7) 上 O 1s 核心能级位移的起源
DOI：
10.1103/physrevlett.84.1724
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发表时间：
2000
影响因子：
8.6
通讯作者：
Kang
中科院分区：
文献类型：
--
作者：
Lee;Kang
用密度泛函方法研究了Si（111）-（7 x7）初始氧化阶段O 1 s芯能级位移的化学和结构起源。我们的亚稳态核心水平的峰的分析导致一个结论性的鉴定长期寻求的亚稳态氧化物种作为一个四面体的SiO 4单元，形成了两个连续的O2吸附在Si吸附原子。一个更高的约束力的核心水平的肩膀的起源是澄清的存在下的三倍协调的表面下的O原子，作为亚稳SiO 4单元的衰变产物引入。本研究提供了Si（111）-（7 x7）初始氧化过程的详细原子尺度图像。
Density functional calculations are used to examine the chemical and structural origin of O 1s core-level shifts measured on the initial oxidation stage of Si(111)-(7x7). Our analysis of metastable core-level peaks leads to a conclusive identification of the long-sought metastable oxidation species as a tetrahedral SiO4 unit, formed by two successive O2 adsorptions on a Si adatom. The origin of a higher-binding core-level shoulder is clarified by the presence of a threefold-coordinated subsurface O atom, introduced as a decay product of the metastable SiO4 unit. The present study provides a detailed atomic-scale picture of the initial oxidation process of Si(111)-(7x7).