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

Abstract : 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.
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https://hal-univ-lyon1.archives-ouvertes.fr/hal-02290280
Contributor : Depot 3 Lyon 1 <>
Submitted on : Tuesday, September 17, 2019 - 3:14:22 PM
Last modification on : Thursday, October 22, 2020 - 3:50:04 PM

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S. Nasraoui, Brahim N. Ben, N. B. H. Mohamed, Chaabane R. Ben, Abdul-Rahman Allouche. Theoretical and experimental investigation on ligands-CdS clusters interactions: Influence of solvent. Journal of Molecular Structure, Elsevier, 2018, 1173, pp.894-902. ⟨10.1016/j.molstruc.2018.07.057⟩. ⟨hal-02290280⟩

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