Kato K, Kajiyama H, Heike S, Hashizume T, Uda T
Advanced Materials and Devices Laboratory, Corporate Research and Development Center, Toshiba Corporation, 1 Komukai Toshiba-cho, Saiwai-ku, Kawasaki 210-8582, Japan.
Phys Rev Lett. 2001 Mar 26;86(13):2842-5. doi: 10.1103/PhysRevLett.86.2842.
We studied oxidation at a dangling bond (DB) on the H-terminated Si(100) surface by the first-principles calculations. We found that oxidation easily occurs at the exposed DB on the H-terminated Si(100) surface. The dissociated O atoms are chemisorbed at a dimer bond and a back bond, resulting in adjacent H atom migration onto the DB. As a consequence of the alternate oxidation and subsequent H atom migration processes, the atomic wire oxidation is actually found to occur on the H-terminated Si(100) surface at low temperatures without desorbing H atoms, as observed in our scanning tunneling microscopy experiment.
我们通过第一性原理计算研究了氢终止的Si(100)表面上悬键（DB）处的氧化过程。我们发现，在氢终止的Si(100)表面暴露的悬键处很容易发生氧化。解离的O原子化学吸附在二聚体键和背键处，导致相邻的H原子迁移到悬键上。由于交替的氧化和随后的H原子迁移过程，正如我们在扫描隧道显微镜实验中所观察到的，实际上发现在低温下氢终止的Si(100)表面会发生原子线氧化，而不会解吸H原子。
