Structure and electrostatic properties of passivated CdSe nanocrystals

The electrostatic and structural properties of CdSe nanocrystals are discussed using an atomistic model that treats both the nanocrystal core and its passivation layer. The model predicts the presence of a permanent dipole moment for CdSe nanocrystals in the wurtzite crystal structure. The dipole moment is mildly screened by the nanocrystal's passivation layer, and is significantly reduced due to surface reconstruction and relaxation. Possible explanation for preferential growth of CdSe particles along the c-axis is provided with a detailed analysis of the structural reconstruction of the different surfaces. (C) 2001 American Institute of Physics.