Oxidation Reactions Of H2o And N2o With Si Clusters: A First-Principles Study

Using Full-Potential Linear-Muffin-Tin-Orbital Molecular-Dynamics (FP-LMTO MD) method, we have performed Molecular-Dynamics simulations for oxygen-carrying small molecules, H2O and N2O, adsorbed on Si-n (n=1-7) clusters. It is found that H2O molecule can be adsorbed on Si-n (n=1-7) clusters, but the adsorption energies are only a few tenths of eV. The adsorption does not cause noticeable structural changes of H2O and Si clusters. However, N2O molecule can easily react with Si-1 and Si-2, forming a N-2 substructure, while the reaction of N2O with Si-n (n=3-7) cannot fragment N2O molecule, in good agreement with experiment results.