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

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

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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
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ISSN of the journal0031-9007
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