Ni55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption

Ethylene adsorption on a Ni 55 nanocluster was studied by means of the density functional theory(DFT)/B3LYP using the basis sets of 6-31G(d,p) and 86-411(41d)G in Gaussian 03. The Ni 55 nanocluster was found to have a distorted icosahedral geometry, in accordance with the experimental findings. The binding energy value for the Ni 55 nanocluster was calculated to be 3.51 eV/atom using equilibrium geometry calculations. The estimated bulk nickel binding energy was in reasonable agreement with the experimental value (4.85 versus 4.45 eV/atom). In addition, equilibrium geometry calculations were performed for ethylene adsorption on the Ni 55 nanocluster for 2 different coordination numbers of 6 and 8 with π-adsorption modes. The related adsorption energies were computed as –0.87 and –0.68 eV, respectively.