A Theoretical Study Of Fe Adsorption Along Bi-nanolines On The H/si(001) Surface

摘要

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(001) 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.