Ni_{55} nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption

摘要

Ethylene adsorption on a Ni_{55} nanocluster was studied bymeans of the density functional theory (DFT)/B3LYP using the basissets 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, inaccordance with the experimental findings. The binding energy valuefor the Ni_{55} nanocluster was calculated to be 3.51 eV/atom usingequilibrium geometry calculations. The estimated bulk nickel bindingenergy was in reasonable agreement with the experimental value (4.85versus 4.45 eV/atom). In addition, equilibrium geometry calculationswere performed for ethylene adsorption on the Ni_{55} nanocluster for2 different coordination numbers of 6 and 8 with pi -adsorptionmodes. The related adsorption energies were computed as --0.87 and--0.68 eV, respectively.