Yilmazer, Nusret DuyguFellah, Mehmet FerdiOnal, Isik2025-05-102025-05-1020121300-052710.3906/kim-1106-432-s2.0-84855245346https://doi.org/10.3906/kim-1106-43https://hdl.handle.net/20.500.14720/1316Fellah, Mehmet Ferdi/0000-0001-6314-3365Ethylene adsorption on a Ni-55 nanocluster was studied by Weal IS 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 pi-adsorption modes. The related adsorption energies were computed as -0.87 and -0.68 eV, respectively.eninfo:eu-repo/semantics/openAccessNi-55DftEthylene AdsorptionNickelCoordination NumberBinding EnergyNanoclusterArticle361Q4Q35567WOS:000300209600004