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Applied Science and Convergence Technology 1994; 3(3): 269-274

Published online September 1, 1994

Copyright © The Korean Vacuum Society.

Simulation of Diamond (100) and (110) Surface Structure and Surface Energy

Chong-Mu Lee

Abstract

The structure and energy of diamond (100) and (110) surfaces have been calculated by the computer simulation employing the lattice statics technique based on Teroff potential. The simulation results suggest that the reconstruction patterns of (100) and (110) surfaces are (1×1) and (2×1) respectively and that the surface energies of the two surfaces are 6,671.3 and 4,032.0 erg/cm², respectively. According to the simulation results the surface reconstruction of the (100) surface mainly consists of the reduction of the interlayer spacing between the first and second atomic layers, while that of the (110) surface consists of the dimerization of atoms in the first atomic layer as well as the contraction of the interlayer spacing between the first and second atomic layers. Besides them the stress components of the first four atomic layers at the surface were obtained and their effects on the surface adsorption were discussed.

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