Abstract
The surface reconstructions which occur when a parallel-sided gap opens up between the (111) planes of silicon are computed using the ab initio total-energy and lattice dynamics method of Sankey and Niklewski (1989). This allows the time-evolution of the surface structures to be observed. The shuffle and glide terminations are compared, and found to differ in energy by 0.17 eV/(surface atom), with the shuffle termination having lower energy. The Haneman (2 × 1) buckled row reconstruction is found to occur at a certain critical gap d c = 0.46 nm, and acts as a precursor for the Pandey (2 × 1) π-bonded chain model, which occurs at larger gaps. Charge-density maps are shown, and the results related to cleavage in real crystals. The surface energy of (2 × 1) reconstructed Si(111) is calculated to be 1340 erg/cm 2 (1.07 eV per surface atom) in good agreement with experiment.
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