Adsorption of carbon monoxide on GenNi (n = 1-9) cluster using theoretical methods
Abstract
The adsorption of CO on Ge n Ni (n = 1-9) clusters was investigated using density functional theory (DFT) at the B3P86/6-311+G(d) level of theory. All of the most stable complexes, which are formed from interaction between CO and the lowest-lying isomers of the corresponding clusters, prefer the low spin states (singlet and triplet). The complexes possess negative adsorption energies and interaction energies; and the most negative one is with n=1 and 3; the least negative with n=2, 8 and 9. The obtanined results show that the adsorption of CO on the Ge n Ni clusters are of chemical nature with a coordination bond s (Ni-C) and back donation from AO-3d of Ni atom to anti-bonding orbital p * of CO. The effect of the Ge atoms in the clusters on the adsorption ability is strongest in the case of n=9. In conclusion, the CO adsorption ability of the Ge n Ni clusters strongly depends on size and structure of the cluster.