Abstract
The Generalized Langevin Equation technique for simulation of gas-surface dynamics has been extended to surface slabs composed of many atoms. This extension will permit the study of surfaces which contain more than one atom per unit mesh, as well as surfaces containing defects, steps, etc. As a first application, rainbow scattering of rare gas atoms from unreconstructed and reconstructed (dimer) Si(100) surfaces has been examined. The results indicate that distinct rainbow features will survive thermal averaging at room temperature. Accurate corrugation parameters can be easily extracted from the rainbow positions. The rainbow features are very different for the unreconstructed and reconstructed surfaces, suggesting that classical rainbow scattering may be a valuable probe of surface structure.
Published Version
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