Zinc selenide nanoclusters: Static dipole polarizability and electronic properties

Abstract

The structural stability and electronic properties of stoichiometric zinc selenide (ZnSe) nanoclusters up to 20 atoms have been systematically investigated in the framework of density functional theory. The similarity function has been used to investigate the extent that the clusters are similar to the pure ZnSe or to each other. Energetically, the relative stability of ZnSe clusters at different sizes is studied by calculating the second-order difference in total energy. The size evolution of several reactivity descriptors such as static dipole polarizability and chemical hardness has been determined for ZnSe clusters. In addition, the minimum polarizability principle and principle of maximum hardness are used to characterize the magic clusters. Moreover, it is shown that the differential mean polarizability can be also a useful quantity to characterize the stability of the studied clusters. It is found that there is a strong inverse correlation between the static dipole polarizability and the ionization potential of the ZnSe clusters. Similarly, the softness has also been shown to mostly correlate with the static dipole polarizability of these clusters. This work thus will have some important implications for the calculation of polarizability of ZnSe clusters in terms of the corresponding ionization potentials and softness. For each property, a comparison between studied clusters here and the zinc sulfide clusters from our recent article is presented. V C 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3888-3896, 2011