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

Önal, Işık
Uzun, Alper
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*.


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Citation Formats
I. Önal, A. Uzun, and S. ÖZKAR, “A Density Functional Study of Ni-2 and Ni-13 Nanoclusters,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 867–872, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31127.