Size dependent structural, electronic and vibrational properties of CdmSn (m+n=2–6) nanoclusters: a DFT study

We have performed first-principle calculations on the possible structures of cadmium sulphide CdmSn (m+n=2–6) clusters; and equilibrium geometries, stabilities and electronic properties have been systematically investigated by density functional theory. Furthermore, binding energy (BE), highest-occupied and lowest-unoccupied molecular orbital (HOMO–LUMO) gap, density of states (DOS) have also been computed for CdmSn nanoclusters. For the most stable structures, vibrational frequencies, infrared intensities (IR Int.), relative infrared intensities (Rel. IR Int.) and Raman scattering activities have been computed. The optimized geometries exhibit that the occurrence of the most stable configurations of the CdS nanoclusters is directly related to final binding energy. The nonlinear structured CdS3 (rhombus) nanocluster with FBE 3.24 eV is found to be most stable as compared to others. We expect that findings of this study will stimulate further new experimental study on it.