Abstract
The stable configuration of an interstitial boron atom in diamond has been investigated by molecular dynamics simulation. The Tersoff potential is used to model the boron-carbon binary system. The results show that the interstitial boron, with its initial location at the tetrahedral or hexagonal center, intends to substitute for the carbon atom in the lattice, and it preferably forms a 〈0 0 1〉 split interstitial configuration. The total energy of the system with a stable substitutional-B-self-interstitial (B s–C i) complex is 0.14 eV higher than that of the system with the boron 〈0 0 1〉 split interstitial. It is concluded that the stable structure for an interstitial boron atom in diamond is the 〈0 0 1〉 split interstitial configuration, while neither the tetrahedral nor the hexagonal interstitial structure is stable.
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