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An ab initio investigation of the Si(111)-(7×{}7) surface reconstruction is undertaken using the state of the art in massively parallel computation. Calculations of the total energy of an {~}700 effective-atom supercell are performed to determine (1) the fully relaxed atomic geometry, (2) the scanning-tunneling-microscope images as a function of bias voltage, and (3) the energy difference between the (7×{}7) and the (2×{}1) reconstructions. The (7×{}7) reconstruction is found to be energetically favorable to the (2×{}1) surface by 60 meV per (1×{}1) unit cell.
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Brommer et al. (1992) studied this question.
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