Abstract
By using the complete diagonalization (of energy matrix) method based on the cluster approach (where the admixture between the d orbitals of d ion and p orbitals of ligands due to covalence e ect is considered), the optical and electron paramagnetic resonance data (three optical band positions and four EPR parameters g‖, g⊥, A‖, A⊥) are calculated for the tetragonal Cu 2+ center in Cu-doped poly vinyl alcohol (PVA) passivated ZnSe nanocrystals with the defect model of Cu in the interstitial octahedral site in ZnSe. The calculated results are near the experimental values. The tetragonal elongation of the Cu octahedral cluster in ZnSe nanocrystals is obtained. The results are discussed.
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