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Computational insights into structural and optical properties of P-containing and N-containing ligands capped CdSe clusters

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journal contribution
posted on 26.07.2019, 08:23 by Shengping Yu, Delin Huang, Kushantha Withanage

The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters (n = 3, 6, and 10) with P-containing (PH3, PH2Me, PHMe2 and PMe3) and N-containing (NH3, NH2Me, NHMe2 and NMe3) have been studied using density functional theory. The P atom and N atom in the ligands interact with Cd and form Cd–P and Cd–N bonds. The influence of P-containing ligands can be enhanced with increasing CH3 of ligands, while the N-containing ligands influence slightly change. A blueshift in absorption band was predicted for the clusters with increasing CH3 of P-containing ligands. We also found that the calculated binding energies for various ligands are found to decrease in the order PMe3 > NH2Me > NHMe2 > NH3 > NMe3 > PHMe2 > PH2Me > PH3. The use of hydrogen atom for modelling of the CdSe cluster passivating ligands is found to yield unphysical results as well.


This work was supported by the Fundamental Research Funds for the Central Universities, Southwest Minzu University [grant number 2015NZYQN22]; the China Scholarship Council [grant number 201600850004].