Abstract
We present density functional calculations of the bonding structures and diffusion barriers for a Cl adatom on Si(001)− (2 × 1) Besides the stable adsorption site at the dangling bond (DB), a metastable bridge-bonded state breaking a surface dimer bond and ˜1.1eV higher in energy than the DB is found. The calculated properties of this state agree with recent ESDIAD and HREELS observations. This bridge-bonded site is not along the Cl intradimer diffusion pathway of lowest energy. For this path a transition state also having a bridging structure (but not breaking the dimer bond) and rather low in energy (˜0.6eV with respect to the DB) is determined. The low intradimer barrier is consistent with the facile switching of Cl recently observed in scanning tunneling microscopy experiments.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 881-884 |
| Number of pages | 4 |
| Journal | Physical review letters |
| Volume | 77 |
| Issue number | 5 |
| DOIs | |
| State | Published - 1996 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy