X-ray structure factors for Si nanoparticles

The structural change of Si nanocrystals as a function of size was examined. The calculated X-ray structure factors over the range of 1-6 nm were presented. It was examined that how the scattering evolves from broad to sharp features as the particle size increases. It was shown that the transition from molecular-like broad unresolved features to polycrystalline-like resolved peaks can be set at ∼2.15 nm. The scattering change due to surface dimer relaxation, which has been proposed as the basic mechanism of the acquired optical characteristics was examined.