Chlorine onSi(001)−(2×1): Bridge versus Terminal Bonding | Zendy

G. A. de Wijs | Zendy; Annabella Selloni | Zendy

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Chlorine onSi(001)−(2×1): Bridge versus Terminal Bonding

Author(s) -

G. A. de Wijs,

Annabella Selloni

Publication year - 1996

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.77.881

Subject(s) - materials science , computer science , physics

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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