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, cilt.6, ss.867-872, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 6 Konu: 4
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1166/jctn.2009.1119
  • Dergi Adı: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
  • Sayfa Sayıları: ss.867-872

Özet

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*.