Ni_{55} nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption

Authors

NUSRET DUYGU YILMAZER
MEHMET FERDİ FELLAH
IŞIK ÖNAL

DOI

10.3906/kim-1106-43

Abstract

Ethylene adsorption on a Ni_{55} 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 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.

Keywords

Ni_{55}, DFT, ethylene adsorption, nickel, coordination number, binding energy, nanocluster

First Page

55

Last Page

67

Recommended Citation

YILMAZER, NUSRET DUYGU; FELLAH, MEHMET FERDİ; and ÖNAL, IŞIK (2012) "Ni_{55} nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption," Turkish Journal of Chemistry: Vol. 36: No. 1, Article 4. https://doi.org/10.3906/kim-1106-43
Available at: https://journals.tubitak.gov.tr/chem/vol36/iss1/4