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, vol.36, no.1, pp.55-67, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 36 Issue: 1
  • Publication Date: 2012
  • Doi Number: 10.3906/kim-1106-43
  • Journal Name: TURKISH JOURNAL OF CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.55-67
  • Middle East Technical University Affiliated: Yes

Abstract

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.