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The effect of phosphorus-containing ligands on the structure, energetics and properties of the (CdSe)n clusters (n = 3, 6, and 10) with different number of PH3 and PMe3 ligands were studied by using density functional theory calculations. The P atom in the ligand interacts with Cd and forms a strong Cd–P coordination bond. The introduction of ligands does not change the cluster architecture, but leads...
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