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

TL;DR

This study uses DFT and TDDFT calculations to analyze the electronic structure and optical absorption of Cd8Se13 magic-size clusters with various ligands, aligning well with experimental data.

Contribution

It introduces a computational approach to accurately model ligand effects on the electronic and optical properties of CdSe magic clusters.

Findings

Optimum functional identified based on experimental data

Ligand effects on optical spectra are consistent with experiments

Calculated spectra match observed absorption features

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.