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

✍ Scribed by R.H. Miwa; W. Orellana; G.P. Srivastava

• Publisher: Elsevier Science
• Year: 2007
• Tongue: English
• Weight: 476 KB
• Volume: 254
• Category: Article
• ISSN: 0169-4332
• DOI: 10.1016/j.apsusc.2007.07.091

✦ Synopsis

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 Binanolines. 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.