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E-Journal of Chemistry
Volume 8, Issue 3, Pages 982-991

Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study

Mohammad T. Baei,1 Ali Kazemi Babaheydari,2 and Parviz Torabi3

1Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran
2Department of Chemistry, Sharekord Branch, Islamic Azad University, Sharekord, Iran
3Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

Received 3 July 2010; Revised 3 September 2010; Accepted 6 November 2010

Copyright © 2011 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-31G* basis sets using Gaussian 98 suites of program. Their thermodynamic properties were estimated. We have also investigated the total electronic properties, HOMO, LUMO and energy gap for Cr5 nanostructures with O2. The result showed that the adsorption of O2 on Cr5 nanocluster in horizontal bridge site is the most stable state of adsorption and its binding energy is strong, -145.88 kcal/mol.