Quantum molecular dynamics were used to study the structure, dissociation, and vibrational signatures of H clusters in amorphous material. Four structural models for hydrogenated amorphous material and 2 bulk structures were considered. The properties of H clusters which were found in the structural models were compared with other theoretical models and experimental measurements. By examining the energetics of H in these models, insight was obtained into the trapping levels for H in H-doped amorphous films. In addition, the geometrical and vibrational properties of H clusters as they dissociated were examined. Simulations were used to interpret the results of recent experiments, such as a low-temperature infra-red study of hydrogenated amorphous material during light-soaking

B.Tuttle, J.B.Adams: Physical Review B, 1997, 56[8], 4565-72