Scanning-tunneling-microscopy observation of an H-terminated Si(100)-2×1 surface often shows the existence of a single dihydride-chain structure parallel to step edges. This chain is located near an SB step edge, but away from it by more than one Si-dimer's distance. In order to discuss the mechanism of the formation of such a structure, we have performed first-principles calculations. As a result, we have found that the rebonded step edge of the clean Si surface turns into one dihydride chain and a non-rebonded step edge after hydrogen termination. We have also found that the chain adjacent to the step edge is energetically less stable than in a distant position from the step.
|ジャーナル||Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers|
|出版ステータス||Published - 2006 3 27|
ASJC Scopus subject areas
- Physics and Astronomy(all)