Ni-55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption


Yilmazer N. D. , Fellah M. F. , ÖNAL I.

TURKISH JOURNAL OF CHEMISTRY, cilt.36, ss.55-67, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 36 Konu: 1
  • Basım Tarihi: 2012
  • Doi Numarası: 10.3906/kim-1106-43
  • Dergi Adı: TURKISH JOURNAL OF CHEMISTRY
  • Sayfa Sayıları: ss.55-67

Özet

Ethylene 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.