Scientific article
Open access

Chlorine on Si(001)-(2 x 1) : bridge versus terminal bonding

Published inPhysical review letters, vol. 77, no. 5, p. 881-884
Publication date1996

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 ~1.1 eV 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 ( ~0.6 eV 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.

Research group
Citation (ISO format)
DE WIJS, Gilles A., SELLONI, Annabella. Chlorine on Si(001)-(2 x 1) : bridge versus terminal bonding. In: Physical review letters, 1996, vol. 77, n° 5, p. 881–884. doi: 10.1103/PhysRevLett.77.881
Main files (1)
Article (Published version)
ISSN of the journal0031-9007

Technical informations

Creation09/21/2009 4:03:47 PM
First validation09/21/2009 4:03:47 PM
Update time03/14/2023 3:12:07 PM
Status update03/14/2023 3:12:07 PM
Last indexation01/15/2024 6:49:12 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack