Computational study of electronic, spectroscopic, and chemical properties of (CdO)n (n=1-7) nanoclusters as a transparent conducting oxide

An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most stable configuration of (CdO)n nanoclusters. We found that, the highest vibrational frequencies of each (CdO)n nanoclusters arise from the asymmetrical stretching vibrations while the lower frequencies correspond twisting, bending and the out-of-plane vibrations of Cd and O atoms. Our results show that, the (CdO)2 nanocluster with the ring structure and the smallest HOMO-LUMO gap (HLG = 1.897) has the smallest hardness (ɳ = 0.95) and consequently is expected to has the highest chemical reactivity.