By using ab initio (Hartree¯Fock and local density approximation) and semi-empirical (Austin Model 1) calculations, a study was made of the energetics and electronic structures of NB and NP complexes. It was found that these complexes were electrically inactive. The formation energies were equal to 1.6eV for the NB coupling and to 2.4eV for the NP pairing. The N¯P and N¯B interatomic equilibrium distances were about 0.35nm for both complexes.

Energetics of NP and NB Complexes in Silicon. V.G.Zavodinsky, A.V.Visikovski, I.A.Kuyanov: Computational Materials Science, 2001, 21[4], 505-8