Theoretical and experimental investigation on ligands-CdS clusters interactions: Influence of solvent

• Published in: Journal of molecular structure 2018-12, Vol.1173, p.894-902
• Main Authors: Nasraoui, S., Ben Brahim, N., Bel Haj Mohamed, N., Ben Chaabane, R., Allouche, A.R.
• Format: Article
• Language: English
• Subjects: CdS; Chemical Sciences; Engineering Sciences; Ligands; Morphology; Physics; Solvent; TD-DFT
• ISSN: 0022-2860; 1872-8014; 0022-2860
• DOI: 10.1016/j.molstruc.2018.07.057

CdS nanoparticles have attracted much attention due to their important properties. To investigate their structural and optoelectronic properties and CdS-ligand interactions, we compare theoretical calculations and experimental results. In this paper, we determine the structures, vibrational frequencies, and electronic properties of CdS nanoparticles with the DFT method in the B3LYP/LANL2DZ. Considering the addition influence of solvent and ligand, our calculated IR, Raman and absorption spectra can be coherent with the defined experimental results. Subsequently, the absorption spectra of (Cd3S3)m structures are calculated using the TD-DFT method. Furthermore, we use HRTEM technic to verify our calculations. We obtain a good agreement. Through conformation and structure analysis of SCd-SR, we find that ligands are attached to the nanoparticle only via SCd bond. Moreover, we also attest that the absorption peaks of all structures are transition from d to p orbitals, and the gaps energy decreases in the order of the m value. We explore the effect of ligand on Cd3S3 structure. Through conformation and structure analysis of Cd3S3-ligand, we find that ligand take an essential role in the structure of nanoparticles. The two ligands, MPA and TG, have a similar influence because the main effect comes from thiol. [Display omitted] •DFT calculations and spectroscopic (IR, Raman and UV–visible) investigations of CdS clusters – ligands interactions.•Influence of ligands and solvent on the structures of CdS clusters.•Impact of quantum size effect on the variation of gap energy.•Experimental FTIR, HRTEM spectra of CdS-ligand confirmed with DFT calculations.