First principles study of dihydride chains on H-terminated Si(100)-2×1 surface

Yuji Suwa, Masaaki Fujimori, Seiji Heike, Yasuhiko Terada, Yoshihide Yoshimoto, Kazuto Akagi, Osamu Sugino, Tomihiro Hashizume

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2200-2203
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number3 B
Publication statusPublished - 2006 Mar 27
Externally publishedYes


  • Dihydride
  • First-principles calculation
  • Hydrogen termination
  • Non-rebonded structure
  • Rebonded structure
  • Scanning tunneling microscopy

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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