The potentials of H molecules in Si10H16 clusters were calculated by using a first-principles Hartree-Fock method. It was found that a tetrahedral position was a stable trapping site for the H molecule, and that the calculated vibrational frequency of the H molecule was 4470/cm. This was in reasonable agreement with the experimentally observed frequency of H2 in Si crystals.

K.G.Nakamura, Y.Ishioka, M.Kitajima, K.Murakami: Solid State Communications, 1997, 101[10], 735-8