Structure and electrostatic properties of passivated CdSe nanocrystals

An atomistic model was developed to study the structural and electrostatic properties of CdSe nanocrystals.The presence of a permanent dipole moment for CdSe nanocrystals was predicted in wurtzite crystal structure. The results showed that the dipole moment was mildly screened by the nanocrystal's passive layer. It was also found that the surface reconstruction and relaxation processes reduced the dipole moment. The dipole moment was observed to increase systematically with the nanoparticle size.