Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation
Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation
复制标题
识别 (2 x 3)-Sr/Si(100) 表面的原子几何结构和电子结构及其初始氧化
DOI：
10.1063/1.3001580
复制
发表时间：
2008-10-28
影响因子：
4.4
通讯作者：
Hou, J. G.
中科院分区：
文献类型：
--
作者：
Du, Wenhan;Wang, Bing;Hou, J. G.
我们对(2X3)-Sr/Si(100)表面的几何、电子态和初始氧化进行了实验和理论研究。通过扫描隧道显微镜/扫描隧道谱(STM/STS)测量结合从头计算，确定了(2X3)-Sr/Si(100)表面的原子几何结构和电子态。基于(1×3)Si衬底模型的单原子排硅原子的二聚化对表面结构的稳定和电子性质的决定起着至关重要的作用。在表面的初始氧化时，确定了与主要吸附和氧化位置相对应的四个特征。其中三个对应于最受欢迎的单氧分子氧化位，其局域态密度给出了半导体行为。一种是对应于具有两个氧分子的氧化位，其局域态密度给出了金属行为。这些特征在占据态图像中都表现出形状不同的暗点，但根据空态图像中不同的氧化位置，它们要么显示暗点，要么显示明亮的突起。通过与理论计算的比较，提出了合理的吸附和氧化模型。(C)2008年美国物理研究所。[DOI：10.1063/1.3001580]
We present a joint experimental and theoretical study on the geometric and electronic states and the initial oxidation of the (2X3)-Sr/Si(100) surface. With scanning tunneling microscopy/scanning tunneling spectroscopy (STM/STS) measurements combined with ab initio calculations, the atomic geometry and the electronic states of the (2X3)-Sr/Si(100) surface are identified. The dimerization of the Si atoms in the single atom row based on a (1X3) Si substrate model plays a critical role in stabilization of the surface structure and in determining the electronic properties. At the very initial oxidation of the surface, four features corresponding to the primary adsorption and oxidation sites are determined. Three of them are corresponding to the most favored oxidation sites with single oxygen molecules, whose local density of states gives semiconducting behavior. One is corresponding to the oxidation site with two oxygen molecules, whose local density of states gives metallic behavior. These features all exhibit dark spots with different shapes in the occupied state images but display either dark spots or bright protrusions depending on the different oxidation sites in the empty state images. Compared with the theoretical calculations, the plausible adsorption and oxidation models are proposed. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3001580]