Multiple Si=O bonds at the silicon cluster surface

摘要: A first-principle investigation of the effects multiple Si=O bonds at surface silicon-based clusters with different sizes has been carried out. Total-energy pseudopotential calculations within density functional theory have applied varying systematically number surface. nonlinear reduction energy gap bond is found. sort saturation limit displayed, providing a consistent interpretation photoluminescence redshift observed in oxidized porous silicon samples. Moreover, our results help to clarify very recent findings on single quantum dot bandwidth.