The stable configuration of an interstitial B atom in diamond was investigated by means of molecular dynamics simulations. The Tersoff potential was used to model the B-C binary system. The results showed that interstitial B, with its initial location at the tetrahedral or hexagonal center, tended to substitute for the C atom in the lattice and preferentially formed a <001> split interstitial configuration. The total energy of the system with a stable substitutional-B plus self-interstitial complex (Bs–Ci) was 0.14eV higher than that of a system with the B <001> split interstitial. It was concluded that the stable structure of an interstitial B atom in diamond was the <001> split interstitial configuration. Neither the tetrahedral nor the hexagonal interstitial structure was stable.

A Molecular Dynamics Study of Interstitial Boron in Diamond. X.J.Hu, Y.B.Dai, R.B.Li, H.S.Shen, X.C.He: Physica B, 2003, 327[1], 39-42