It was found that quantum size-effects played an important role not only in the electronic properties of defects in semiconductor nanocrystals, but also strongly affected the incorporation of defect atoms into the nanocrystals. In particular, using ab initio methods based on density functional theory, it was predicted that Mn defects would be energetically driven towards the surface of CdSe and ZnSe nanocrystals and that the diffusion barrier to a Mn interstitial defect in a CdSe nanocrystal would be significantly lower than that in the bulk.

Role of Confinement on Diffusion Barriers in Semiconductor Nanocrystals. T.L.Chan, A.T.Zayak, G.M.Dalpian, J.R.Chelikowsky: Physical Review Letters, 2009, 102[2], 025901