Journal of Cluster Science

, Volume 28, Issue 4, pp 1825–1836 | Cite as

Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)n (n = 3, 6, 10) Clusters

  • Sheng-Ping Yu
  • De-Lin Huang
  • Zhi-Gang Zhao
  • Ming-Li Yang
  • Ming-Hui Yang
Original Paper


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 to considerable changes in Cd–Se bondlength, charge distribution, binding energy, HOMO–LUMO gap and optical absorption. The ligand influence is enhanced with increasing ligand coverage. A blueshift in absorption band was predicted for the clusters with increasing ligands, resulting from the electron donating characteristics of the ligands that hamper electron transition from Se to Cd. As P-containing ligands are often used in the preparation of CdSe nanocrystals, our calculations reveal the influence of ligand-cluster interaction on the cluster geometrical and electronic properties, which would be helpful for the nanocrystal design and synthesis.


Ligand effect CdSe clusters Optical properties First-principles calculations 



Z.Z. thanks the Project of Postgraduate Degree Construction, Southwest University for Nationalities (No. 2015XWD-S0703). M.Y. thanks the financial support from National Natural Science Foundation of China (No. 21373140). S.Y. thanks the China Scholarship Council Foundation (No. 201600850004) and the Post Doctor Foundation of Institute of Atomic and Molecular Physics (No. 0020227602003).

Supplementary material

10876_2017_1186_MOESM1_ESM.doc (2.7 mb)
Supplementary material 1 (DOC 2724 kb)


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  1. 1.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduChina
  2. 2.College of Chemistry and Environment Protection EngineeringSouthwest University for NationalitiesChengduChina
  3. 3.State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and MathematicsChinese Academy of SciencesWuhanChina

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