Effect of One-Coordinated Atoms on the Electronic and Optical Properties of ZnSe Clusters

[Image: see text] To understand the influence of one-coordinated Zn and Se atoms on the structures, electronic, and optical properties of ZnSe clusters, we investigate the Zn(37)Se(20) clusters employing first-principles theoretical calculations. The Zn(37)Se(20) cluster, constructed from the InP nanocrystal structure, possesses a Zn(21)Se(20) core and 16 one-coordinated surface atoms. The effect of one-coordinated atoms is studied by adding or removing one-coordinated atoms of the Zn(37)Se(20) 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.