Ab-Initio Calculation of Migration Energies of Adatoms on the Si(100) Surface

G. Brocks, P.J. Kelly and R. Car
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G. Brocks: Philips Research Laboratories, 5600 JA Eindhoven, The Netherlands
P.J. Kelly: Philips Research Laboratories, 5600 JA Eindhoven, The Netherlands
R. Car: International School of Advanced Studies, Trieste, Italy

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 288-291

Abstract: The binding sites for adsorption of a single Si atom on the reconstructed Si (100) surface are identified using first-principles total energy calculations. By mapping out the total energy as a function of the position of the adatom on the surface, we establish several saddle points for migration over the surface. Similar calculations for P and Al adatoms establish the most important chemical trend.

Date: 1991
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DOI: 10.1142/S0129183191000342

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