Chemical perspectives on growth and properties of ultrathin SiO_2 layers

摘要

We have performed extended quantum mechanical calculations to study the energy required to cleave the Si - Si bond when one silicon is bonded to hydrogen (and thus mimics elemental silicon) and the other is bonded to electronegative groups. We have observed that when the silicon is bonded to OH groups the water-assisted heterolytic cleavage becomes progressively easier the higher is the number of OH terminations. These considerations are extended to bulk silica (to calculate the cleavage energy of the oxygen vacancy) and to the surface of oxidized silicon (to study the possible dissociation modes).