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)|
|Number of pages||4|
|Journal||Physical review letters|
|State||Published - 1996|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)