On the Optical, Electronic, and Structural Properties of Zinc Sulfide Nanoclusters

The optical, electronic, and structural properties of stoichiometric zinc sulfide clusters ((ZnS)(n), n <= 10) have been systematically investigated using the density functional approach. The size evolution of several reactivity descriptors such as ionization potential, electron affinity, chemical hardness, and static dipole polarizability has been determined for ZnS clusters. Energetically, the relative stability of ZnS clusters at different sizes is studied by calculating their binding energy, the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, and the second-order difference in total energy. In addition to energetic analysis, minimum polarizability principle and principle of maximum hardness are used to characterize the magic number clusters. Moreover, it is shown that the differential mean polarizability can also be a useful quantity to characterize the stability of the studied clusters. Also, it is found that there is a strong inverse correlation between the static dipole polarizability and the ionization potential of the ZnS clusters. Similarly, the softness has also been shown to mostly correlate with the dipole polarizability of these clusters. Thus, this work will have some important implications for the calculation of polarizability of ZnS clusters in terms of the corresponding ionization potentials directly. Finally, the similarity function has been also used to investigate the extent that the clusters are similar to the pure ZnS or to each other. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3841-3850, 2011