Abstract
Total energies are calculated for a variety of structural models for the reconstructed 2 × 1 diamond (111) surface. An ab initio LCAO approach to local density theory, which incorporates a self-consistent treatment of interatomic charge transfer, is used. Among the structural models considered are the Haneman buckled, the Pandey π-bonded chain, the Chadi π-bonded molecule, and the Seiwatz single-chain models. The results strongly favor the π-bonded chain model; the others are shown to be implausible. When fully relaxed, the π-bonded chain model has an energy of ~0.3 eV/surface-atom lower than that of the relaxed 1 × 1 surface. No dimerization of the surface chain is found to occur.
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