Interaction of H+/H-0 with O atoms in thin SiO2 films: a first-principles quantum mechanical study

Ab initio Hartree-Fock calculations have been performed on model SiO2 + (HH0) clusters to study the interaction between a bridging O atom and hydroge nic species in SiO2 films. The binding energy of H+ at a bridging O site is calculated to be greater than 8 eV, much larger than previously calculated energy. A neutral H atom is not found to form a stable bond with a bridgin g O atom. Bonding of a proton at the bridging O atom induces structural cha nges (increase in the Si-O-Si bond angle and O-Si bond lengths) at the brid ging O atom. Subsequent to the addition of an electron, the stable protonat ed species releases a neutral H atom and relaxes back to the regular oxide structure. (C) 1999 Elsevier Science B.V. All rights reserved.