A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(0 0 1) surface

R. H. Miwa, W. Orellana, G. P. Srivastava

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


We have investigated the energetic stability and equilibrium geometry of the adsorption of transition metal Fe atoms near the self-organized Bi lines on hydrogen passivated Si(0 0 1) surface. Our total energy results show that there is an attractive interaction between Fe adatoms along the Bi-nanolines. For the energetically most stable configuration, the Fe adatoms are seven-fold coordinated, occupying the subsurface interstitial sites aside the Bi-nanolines. With increased coverage, Fe atoms are predicted to form two parallel lines, symmetrically on both sides of the Bi line. Within our local spin-density functional calculations, we find that for the most stable geometries the Fe adatoms exhibit an antiferromagnetic coupling.

Original languageEnglish
Pages (from-to)96-98
Number of pages3
JournalApplied Surface Science
Issue number1 SPEC. ISS.
Publication statusPublished - 31 Oct 2007


  • Bi-nanolines
  • Density functional theory
  • Fe adsorption
  • Si(0 0 1) surface

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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