SCANNING-TUNNELING-MICROSCOPY IMAGES OF OXYGEN ADSORPTION ON THE SI(001) SURFACE
SCANNING-TUNNELING-MICROSCOPY IMAGES OF OXYGEN ADSORPTION ON THE SI(001) SURFACE
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SI(001)表面氧吸附的扫描隧道显微图像
DOI：
10.1103/physrevb.55.9356
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发表时间：
1997
期刊：
影响因子：
--
通讯作者：
M. Tsukada
中科院分区：
文献类型：
--
作者：
T. Uchiyama;M. Tsukada
我们研究了Si（001）表面氧吸附的原子结构和扫描隧道显微镜（STM）图像。本文讨论了原子吸附的三个（元）稳定位点：下二聚体原子背键、二聚体桥和上二聚体位点。本研究采用了结合超软赝势方案的第一性原理分子动力学方法。氧给出了吸附部位的表面结构特征。特别是，在二聚体桥位的Si-O-Si配合物弯曲，以模仿原来的二聚体。在填充状态下，背键和二聚体桥位点的STM图像非常相似。相反，空态图像显示氧位点的特征。
We investigate the atomic structures and scanning-tunneling-microscopy (STM) images of oxygen adsorption on the Si(001) surface. Here, three (meta)stable sites for atomic adsorption are discussed: a backbond of down dimer atom, a dimer-bridge, and an on-dimer site. For this study, the first-principles molecular-dynamics method incorporating the ultrasoft pseudopotential scheme is applied. The oxygen gives a surface structure characteristic of the adsorption site. In particular, the Si-O-Si complex at the dimer-bridge site buckles so as to mimic the original dimer. In the filled states, the STM images for the backbond and the dimer-bridge site appear very similar. In contrast, the empty-states images show characteristic features of the oxygen site.