Abstract
We report first-principles total-energy calculations that provide detailed reaction pathways for Sb-dimer rotation in evolving processes of Sb4 precursors on the Si(001) surface. We find that the total energy for the Sb dimer perpendicular to the subsurface Si dimers is lower than the parallel dimer by 0.45 eV. We also find a plausible reaction pathway for the Sb-dimer rotation during which only a single dangling bond is created. The calculated activation energy for the rotation is 1.0 eV, indicative that the dimer rotation is rate-determining in the evolving process of Sb4 precursors.
| Original language | English |
|---|---|
| Pages (from-to) | 8942-8945 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 50 |
| Issue number | 12 |
| DOIs | |
| State | Published - 1994 |