The microscopic structure of a complex which was formed from As, Si and H atoms in crystalline material was studied. Density functional calculations, with a numerical atomic orbital basis, were performed for a (SiH3)3AsSiH(Si3H5)3 cluster. The potential energy surface of the passivating H was calculated, and the vibrational frequencies for H isotopes were determined by performing numerical integrations of the Schrödinger equation.

H.U.Suter, N.Paschedag, P.F.Meier: Philosophical Magazine B, 1995, 72[2], 193-9