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Ni_{55} Nanocluster: A Density Functional Theory Study Of The Binding Energy Of Nickel And Ethylene Adsorption, Nusret Duygu Yilmazer, Mehmet Ferdi̇ Fellah, Işik Önal

Turkish Journal of Chemistry

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 …