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Ni-55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption
Date
2012-01-01
Author
Yilmazer, Nusret Duygu
Fellah, Mehmet Ferdi
Önal, Işık
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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.
Subject Keywords
Ni-55
,
DFT
,
Ethylene adsorption
,
Nickel
,
Coordination number
,
Binding energy
,
Nanocluster
URI
https://hdl.handle.net/11511/31274
Journal
TURKISH JOURNAL OF CHEMISTRY
DOI
https://doi.org/10.3906/kim-1106-43
Collections
Graduate School of Natural and Applied Sciences, Article
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N. D. Yilmazer, M. F. Fellah, and I. Önal, “Ni-55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption,”
TURKISH JOURNAL OF CHEMISTRY
, pp. 55–67, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31274.