ADSORPTION AND DIFFUSION OF SI ADATOM ON HYDROGENATED SI(100) SURFACES
ADSORPTION AND DIFFUSION OF SI ADATOM ON HYDROGENATED SI(100) SURFACES
复制标题
SI原子在氢化SI(100)表面的吸附与扩散
DOI：
10.1103/physrevlett.79.4425
复制
发表时间：
1997
影响因子：
8.6
通讯作者：
A. Oshiyama
中科院分区：
文献类型：
--
作者：
Sukmin Jeong;A. Oshiyama
我们提出了第一性原理的总能量计算，提供了一个Si吸附原子在氢化Si（100）表面的吸附和扩散的详细图片。我们发现，吸附原子自发取代的H原子吸附。我们还发现，吸附原子扩散的途径和障碍是敏感的H覆盖。计算结果与外延生长中观察到的覆盖层形态的H-诱导变化是一致的。
We present first-principles total-energy calculations which provide a detailed picture of adsorption and diffusion of a Si adatom on hydrogenated Si(100) surfaces. We find that the adatom spontaneously substitutes for the H atom upon adsorption. We also find that the pathways and barriers of the adatom diffusion are sensitive to H coverage. Calculated results are consistent with H-induced variation in morphology of overlayers observed in epitaxial growth.