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Updated: Oct 26, 2025
Synthesis of Hierarchical ZnO/CdSSe Heterostructure Nanotrees
Published on: November 29, 2016
Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters
Xiaolin Wang1, Yongcheng Zhu1, Mei Liu1
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, P. R. China.
Abstract:
To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn37Se20 clusters employing first-principles theoretical calculations. The Zn37Se20 cluster, constructed from the InP nanocrystal structure, possesses a Zn21Se20 core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the Zn37Se20 cluster. The calculations show that the modifications of one-coordinated atoms change slightly the coordination states and bond lengths of the atoms on the cluster surface. The clusters with the same core structure and different amounts of one-coordinated atoms have similar optical spectra, suggesting the importance of the cluster core structure in their optical properties.
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