Author Description

Gaussian 09 software program with ab-initio density functional theory and generalized gradient approximation of the level B3LYP with 6-311G** basis set are used to calculate the electronic and spectroscopic properties of II-VI group of ZnS wurtziod bare and H-passivated at molecular scale (molecule and cyclohexane),while at nano-scale included (wurtziod,wurtziod2c and triwurtziod) capped bandle (3,0) nanotube, the electronic properties including energy gap, density of state and bond length, while spectroscopic properties included IR and Raman scattering, longitudinal optical modes as well as Gibbs free energy were investigated.The stability of the ZnS wurtzite structure was investigated depending on the thermodynamic properties of Gibbs free energy which indicated that ZnS wurtzite (hexagonal) structure was more stable than ZnS diamantane (cubic) for both case bare and H-passivated.