DISSOCIATION OF H-2 AT SILICON DANGLING ORBITALS IN A-SIO2 - A QUANTUM-MECHANICAL TREATMENT OF NUCLEAR MOTION

The current experimental understanding of the interactions between hydrogen and defects in the MOS system, plus the theoretical progress to date toward explaining these observations are reviewed. One of the outstanding theoretical problems is the dissociation of hydrogen molecules in SiO2. A simple but fully quantum mechanical treatment of the dissociation of hydrogen molecules at silicon dangling orbitals in SiO2 is presented. It is found that inclusion of quantum mechanical effects in the treatment of nuclear motion is fundamentally important to understanding the dissociation process. In the model calculations, it is estimated that the activation energy is 0.16 eV, in very good agreement with the experimental results of Li et al.