Ab-initio Study of Vibrational Properties of the Most Stable ZnTe Nanoclusters

An ab-initio investigation has been conducted for exploring the vibrational properties of very small size ZnxTey (x + y = 2 to 5 atoms) nanoclusters, which are obtained by density functional theory method (B3LYP-DFT/LANL2DZ). We have predicted here the vibrational frequencies, Infrared intensities (IR), Relative Infrared intensities and Raman scattering activities of the most stable ZnxTey (x + y = 2 to 5 atoms) nanoclusters. The structure having minimum energy in comparison to other structures having same values of “x” and “y” is considered as most stable. The zero point energy correction is also considered. ZnTe4 nanoclusters do not show any stable structure as all their configurations have at least one or more imaginary vibrational frequencies leading to their instability. The vibrational frequencies having higher values of each most stable nanocluster corresponds to the asymmetrical and symmetrical stretching vibrations whereas the frequencies having lower values corresponds to rocking, breathing, wagging and the out of plane vibrations of Zn and Te atoms of their corresponding nanocluster.