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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 11725
School of Nano Science
  Title:   Atomic and Molecular Oxygen Adsorption on Sodium Nano Clusters
  Author(s): 
1 . Seifollah Jalili
2 . Roya Majidi
  Status:   Published
  Journal: Journal of Computational and Theoretical Nanoscience
  No.:  4
  Vol.:  4
  Year:  2007
  Pages:   6
  Publisher(s):   American Scientific Publishers
  Supported by:  IPM
  Abstract:
We have performed density functional theory method to study the interaction of atomic and molecular oxygen with sodium nanoclusters. Metallic sodium clusters consisting of up to six sodium atoms have been considered, Nan (n = 2−6). Total energy, binding and adsorption energies, first and second difference of energies, dipole moment, and charge transfer have been reported. The values of the energies show an odd-even oscillation behavior as a function of the cluster size. We have systematically investigated the electronic properties, and the energy band gap between highest occupied and lowest unoccupied molecular orbital.

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