Computational and theoretical study of electronic, spectroscopic and chemical properties of (ZnS) n (n≤4) nanoclusters

In this article, structural stability, electronic and spectroscopic properties of zinc sulfide nanoclusters up to four atoms are studied by Density Functional Theory (DFT/B3LYP) and Hartree-Fock computational level using 6-311++G(d,p) basis set. The stable structures of these nanoclusters have been fully optimized with Gaussian 09, binding energy, energy gap, and FTIR spectra. The vibrational frequencies, Homo–Lumo energy gap, symmetry, and dipole moment are also computed for the most stable isomer of each cluster. Furthermore, NBO analysis was used for deep understanding of these interactions. The reactivity descriptors such as electronegativity are estimated for these nanoclusters to study their relative stabilities. Among nanocluster structures, the highest and lowest average binding length are related to Zn2S2 and Zn1S1, respectively. About stability of investigated structure, Zn4S4 was more stable than others (because stress of nonlinear Zn-S chains is attenuated). Both Zn1S1 and Zn3S3 nanocluster structures have a bigger dipole moment in the Hartree-Fock method. Also, increasing the number of atoms in nanoclusters has increased polarization and in the comparison, Hartree-Fock and DFT in the specimen structures, the polarization of molecules in DFT are larger rather Hartree-Fock.