Molecular dynamics simulation of boron implanted into diamond () 2×1 reconstruction surface

Abstract Molecular dynamic simulations, utilizing the Tersoff many-body potential, are used to investigate the microscopic processes of a single boron atom with energy of 500 eV implanted into the diamond (0 0 1) 2 × 1 reconstruction surface. The lifetime of thermal spike created by B bombardment is about 0.18 ps by calculating the variation of the mean coordination numbers with time. The formation of the 〈1 1 0〉 split-interstitial composed of projectile and lattice atom (B–C) is observed. The total potential energy of the system decreases about 0.56 eV with a stable B 〈1 1 0〉 split-interstitial in diamond. The lattice relaxations in the diamond (0 0 1) 2 × 1 reconstruction surface or near surface of simulated have been 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 has been shortened by 15% compared with its starting interplanar distance. Stress distribution in the calculated diamond configuration is inhomogeneous. After boron implanted into diamond with the energy of 500 eV, there is an excess of compressively stressed atoms in the lattice, which induces the total stress being compressive.