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

Authors : Nusret Duygu YILMAZER, Mehmet Ferdi FELLAH, İşık ÖNAL

Pages : 55-67

Doi:10.3906/sag-1210-46

View : 17 | Download : 4

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Ethylene adsorption on a Ni55 nanocluster was studied by means of the density functional theory insert ignore into journalissuearticles values(DFT);/B3LYP using the basis sets of 6-31Ginsert ignore into journalissuearticles values(d,p); and 86-411insert ignore into journalissuearticles values(41d);G in Gaussian 03. The Ni55 nanocluster was found to have a distorted icosahedral geometry, in accordance with the experimental findings. The binding energy value for the Ni55 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 insert ignore into journalissuearticles values(4.85 versus 4.45 eV/atom);. In addition, equilibrium geometry calculations were performed for ethylene adsorption on the Ni55 nanocluster for 2 different coordination numbers of 6 and 8 with p -adsorption modes. The related adsorption energies were computed as --0.87 and --0.68 eV, respectively.
Keywords : Ni55, DFT, ethylene adsorption, nickel, coordination number, binding energy, nanocluster