LAUSR

Abstract A DFT calculation of small CdnSn QDs (n = 6) has been achieved in the study of CdS-ligand systems using DFT and TDDFT calculations. We discussed the influence of three thiol ligands, namely, 3-Mercaptopropionic Acid (MPA), Thioglycerol (TG) and 2-Mercaptoethanol (ME), on the size of CdS QDs. In addition, both the carboxyl group of MPA and the hydroxyl group of TG and ME affected the mechanisms of bonding between ligands and the cadmium atom of the cluster. The interaction between CdS QDs and thiol ligands (R–SH) form stable bonds Cd–S. Increasing the number of (R–SH)−Cd bonds using different ligands ensured the good cohesion of the nanoparticle as well as better confinment. Furthermore, TEM and FTIR analyses confirmed the size, shape and morphology calculated using the DFT.