论文标题
插入Si（100）-2x1-H表面的氢：第一原理研究
Hydrogen inserted into the Si(100)-2x1-H surface: A first-principles study
论文作者
论文摘要
已经使用密度函数理论研究了Si（100）-2x1表面上氢单层中的H原子。氢诱导的缺陷在其中性，负和正电荷状态下被考虑。发现在最稳定的中性和负电荷状态下，氢原子在表面上形成了二氢化物。位于二聚体行之间的凹槽中，与第二层Si原子键合的氢也是最稳定的负电荷态之一。在正电荷态下，氢在Si-h-Si中形成了类似于散装情况的Si-h-Si内部的三中心键。模拟扫描隧道显微镜（STM）图像与文献中可用的实验数据的比较表明，在实验中已经观察到中性和负电荷的氢诱导的缺陷。结果表明，插入Si（100）-2x1-H表面的H原子的吸附位置取决于氢诱导的缺陷的电荷状态。
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that hydrogen atom forms a dihydride unit on the surface in the most stable neutral and negative charge states. Hydrogen located in the groove between dimer rows and bonded with a second-layer Si atom is also one of the most stable negative charge states. In the positive charge state, hydrogen forms a three-center bond inside a Si dimer, Si-H-Si, similar to the bulk case. A comparison of simulated scanning tunneling microscopy (STM) images with experimental data available in the literature showed that neutral and negatively charged hydrogen-induced defects were already observed in experiments. The results reveal that the adsorption position of an H atom inserted into the Si(100)-2x1-H surface is determined by the charge state of the hydrogen-induced defect.
