Ab initiotheory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computation
- 2 March 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 68 (9) , 1355-1358
- https://doi.org/10.1103/physrevlett.68.1355
Abstract
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.Keywords
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