Abstract
An ab initio investigation of the Si(111)-(7\ifmmode\times\else\texttimes\fi{}7) surface reconstruction is undertaken using the state of the art in massively parallel computation. Calculations of the total energy of an \ensuremath{\sim}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\ifmmode\times\else\texttimes\fi{}7) and the (2\ifmmode\times\else\texttimes\fi{}1) reconstructions. The (7\ifmmode\times\else\texttimes\fi{}7) reconstruction is found to be energetically favorable to the (2\ifmmode\times\else\texttimes\fi{}1) surface by 60 meV per (1\ifmmode\times\else\texttimes\fi{}1) unit cell.
Keywords
Massively parallelPhysicsAb initioScanning tunneling microscopeEnergy (signal processing)Surface reconstructionSurface (topology)ComputationAb initio quantum chemistry methodsAtom (system on chip)Atomic physicsQuantum mechanicsComputer scienceGeometryAlgorithmMoleculeParallel computingMathematics
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Publication Info
- Year
- 1992
- Type
- article
- Volume
- 68
- Issue
- 9
- Pages
- 1355-1358
- Citations
- 369
- Access
- Closed
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Cite This
K. D. Brommer,
M. Needels,
Brian Larson
et al.
(1992).
<i>Ab initio</i>theory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computation.
Physical Review Letters
, 68
(9)
, 1355-1358.
https://doi.org/10.1103/physrevlett.68.1355
Identifiers
- DOI
- 10.1103/physrevlett.68.1355