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A series of the cadmium selenide magic size clusters with the cores ofCd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated atthe DFT level with different functionals and ECP basis sets. The optimumfunctional was selected on the basis of calculation for diatomic CdSe and othersmallest clusters with available experimental data and the higher-levelcalculations. Optical absorption spectra are simulated through the TDDFTmethod. The results on the ligand effects are in consistence with experimentaldata for the magic size clusters produced in pyridine medium.

Calculation of the Electronic Structure and Optical Absorption of the Ligated Magic-Size Clusters with Cd$_8$Se$_{13}$ Core