Molecular dynamic simulations, utilizing the Tersoff many-body potential, were used to investigate the microscopic processes of a single boron atom with energy of 500eV implanted into the diamond (001) 2 x 1 reconstruction surface. The lifetime of thermal spike created by B bombardment was about 0.18ps by calculating the variation of the mean coordination numbers with time. The formation of the <110> split-interstitial composed of projectile and lattice atom (B–C) was observed. The total potential energy of the system decreases about 0.56eV with a stable B <110> split-interstitial in diamond. The lattice relaxations in the diamond (001) 2 x 1 reconstruction surface or near surface of simulated were discussed. The outermost layer atoms tend to move inward, and the other atoms move outward. The interplanar distance between the outermost layer and the second layer was shortened by 15% compared with its starting interplanar distance. Stress distribution in the calculated diamond configuration was inhomogeneous. After boron implanted into diamond with the energy of 500eV, there was an excess of compressively stressed atoms in the lattice, which induced the total stress being compressive.

Molecular Dynamics Simulation of Boron Implanted into Diamond (001) 2 x 1 Reconstruction Surface. R.Li, Y.Dai, X.Hu, H.Sheng, X.He: Nuclear Instruments and Methods in Physics B, 2003, 211[1], 91-9