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

Abstract

A series of the cadmium selenide magic size clusters with the cores of Cd$_8$Se$_{13}$ terminated with H- and N-containing ligands are calculated at the DFT level with different functionals and ECP basis sets. The optimum functional was selected on the basis of calculation for diatomic CdSe and other smallest clusters with available experimental data and the higher-level calculations. Optical absorption spectra are simulated through the TDDFT method. The results on the ligand effects are in consistence with experimental data for the magic size clusters produced in pyridine medium.