Journals / Turkish Journal of Chemistry / 2012 / Cilt: 36 - Sayı: 1
Ni55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption
- Journal
- Turkish Journal of Chemistry
- Pages
- 55–67
- DOI
- —
Abstract
Ethylene adsorption on a Ni55 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 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 (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.
Özet
Ethylene adsorption on a Ni55 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 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 (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.