Cadmium selenide semiconductor nanocrystals: a theoretical study

We consider a series of known ligand-stabilized clusters of CdSe and compute structure, electronic excitations and electron affinities with a density functional theory approach. The trend of computed properties on cluster size and especially the results for the largest cluster treated, [Cd32Se14(SeR)36(PR3)4], R=H, display the effects encountered in the transition from molecular clusters to the solid state. We propose structural principles for ligand-stabilized CdSe clusters.