The atomic and electronic structures of monatomic, diatomic, and triatomic H-related complexes were investigated by means of  ab initio  pseudopotential calculations. It was found that bond-centered atomic H had highly localized donor and acceptor states within the band-gap. Triatomic H-derived complexes were identified which were more stable than were atomic or molecular H.

D.J.Chadi, C.H.Park: Physical Review B, 1995, 52[12], 8877-80