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Paper   IPM / Nano-Sciences / 8915
School of Nano Science
  Title:   Study of Hydrogen Molecule and Hydrogen Molecular Ion Confined in C60 Fullerene
1.  G. Tayebirad
2.  M. Molayem
3.  M. Neek-Amal
  Status:   Published
  Journal: Journal of Computational and Theoretical Nanoscience
  No.:  3
  Vol.:  5
  Year:  2008
  Pages:   366-374(9)
  Supported by:  IPM
The ground state energies and electrons distribution of endohedrally confined Hydrogen molecule and Hydrogen molecular ion by a molecule of C60 has been studied. We have used in our Diffusion Monte Carlo method study a familiar attractive shell model for C60 cage. The variation of ground state energies and electron distribution due to the strength of attractive potential have been computed. The effects of small variation of nuclei distance and attractive shell thickness have also been studied.

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