Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters

Theoretical study on nitrous oxide (N2O) adsorption and decomposition were performed by using ab initio molecular orbital and hybrid density functional theory methods. While N2O physisorbed on clean surface, and it chemisorbed on surface modified by an oxygen molecule. N2O dissociated to N2 with O on the surface dimmer only with small activation energy.