Simulation of diamond (100) and (110) surface structure and surface energy

초록

The structures and energies of diamond (100) and (110) surfaces have been calculated by the computer simulation employing the lattice statics technique based on Tersoff potential. The simulation results suggest that the reconstruction patterns of the (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/㎠, 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, whereas that of the (110) surface consists of the contraction of the interplanar spacing between the neighboring atoms in the first atomic layer as well as the contraction of the interlayer spacing between the first and second atomic layers. Beside them the stress components of the first four atomic layers of the surfaces were obtained and their effects on the surface adsorption were discussed.