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

Contributors

De Wijs, Gilles A.; Selloni, Annabella

Published in

Physical review letters, vol. 77, no. 5, p. 881-884

Publication date

1996

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 ~1.1 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.

UNIGE affiliation entities

UNIGE research groups

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)

Identifiers

Additional URL for this publication

http://prola.aps.org/pdf/PRL/v77/i5/p881_1

Journal ISSN

0031-9007
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216downloads

Technical informations

Creation

21/09/2009 16:03:47

First validation

21/09/2009 16:03:47

Update

14/03/2023 15:12:07

Status update

14/03/2023 15:12:07

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