Vibration Properties of ZnS nanostructure Wurtzoids: ADFT Study

Abstract

In this work, ZnS structure change from the molecular size of ZnS Wurtzite to obtain on longitudinal mode vibrational properties for both IR and Raman intensities and other features of vibration like forces constant and reduced masses for bare and H-passivation to ZnS Wurtzoids nanostructures. The vibrational modes represented by Longitudinal optical (LO) of structures as nanoscale with H-passivated (Hp) shifted to red shift inverse the bare of ZnS shift to blue with respect to ZnS bulk. The theoretical study of ZnS as nanotubes using Ab-initio density functional theory (ADFT) and comparison with experimental results, all calculations done in program Gaussian 09. At nanoscale properties, the nanostructure of ZnS different from at bulk or molecule limit to there are dangling bonds in the clusters at their surface.