ADSORPTION OF CARBON MONOXIDE ON THE Ni4Mo NANO CLUSTER

The adsorptions of the CO molecule on on bimetallic Ni4Mo nanocluster are investigated theoretically. Electronic structures of the cluster-CO complexes are obtained by global optimization of the energy surface using density functional theory(DFT) calculations.The effect of molecular orientation on the adsorption process was studied. The variations of adsorption energy optimization , minimum distance, dipole moment, bond length and vibrational frequencyare reported . we consider For systems , containing carbon and oxygene ,the computations have been performed based on B3PW91, which was described by the standard 6-311+G* basis sets , the description of nanoclusters was performed by using the standard LANL2DZ basis set. We observe that the CO adsorption on Ni4Mo cluster is highly dependent on the site of the adsorption. The results show that doping of Mo element has increased the stability of the nanocluster . As well as , most of interactions between atoms of carbon and nickel happened.