A Density Functional Study of Ni-2 and Ni-13 Nanoclusters


ÖNAL I. , Sayar A., Uzun A., ÖZKAR S.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.6, no.4, pp.867-872, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 4
  • Publication Date: 2009
  • Doi Number: 10.1166/jctn.2009.1119
  • Title of Journal : JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Page Numbers: pp.867-872

Abstract

Ni-2 and Ni-13 clusters have been studied by means of DFT calculations performed at B3LYP level using three different basis sets. Equilibrium geometry calculations resulted in a binding energy of nickel dimer of 1.078 eV/atom for the basis set m6-31G*, showing good agreement with experimental data. Ni-13 nanocluster was found to have an equilibrium structure of icosahedral for all three basis sets in accordance with experimental findings. The intercept of the line obtained by drawing a correlation line of binding energies of Ni-2 dimer and Ni-13 nanocluster against n(-1/3), where n is the number of atoms in the cluster, gave a good estimation for bulk nickel binding energy at infinite n (4.57 eV/atom versus experimental value of 4.45 eV/atom) again using the basis set m6-31G*.