Adatom diffusion and adatom-ledge interaction on the Si(111) surface using a semiempirical potential energy function
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Engineering topics
Publications and source records attributed to Pearson, E. M..
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Using a computer simulation technique with a semiempirical potential, a Si crystal was cleaved along the (111) plane. The pi-bonded chain structural features of the Si(111) cleavage surface are observed and found to be a consequence of the dynamics of this cleavage process and seem not to be influenced by the final energetics.
A direct and convenient method is presented for deriving expressions which equate any thermodynamic state function to averages of specific dynamical functions and their fluctuations over the classical microcanonical distribution. Specific expressions are obtained for a variety of thermodynamic quantities. The effect of various entropy definitions on the results are assessed, and the latter are compared to previous work in the literature. The derived formulas are applied to the analysis of molecular-dynamics computer simulations.