Hybrid-DFT study for the initial oxidation steps on silicon cluster surface

We performed a hybrid density functional theory calculation for the successive adsorption of nitrous oxide (N2O) on Si(1 0 0)-Si9H12Ox (x = 0 and 1) cluster surfaces to elucidate N2O decomposition and the subsequent surface oxidation processes. N2O decomposed into N2 and O fragments, and the latter fragment inserted into either surface-dimer bonds or back-bonds with similar activation barriers on both the clean and partially oxidized Si surfaces. The Si9H12 cluster surface was eventually oxidized to five distinct structures of Si9H12O2.