On the encapsulation of nickel clusters by molecular nitrogen.

@article{Nigra2004OnTE,
  title={On the encapsulation of nickel clusters by molecular nitrogen.},
  author={Pablo Fernando Nigra and David L. Freeman and Dubravko Sabo and Jimmie D. Doll},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 1},
  pages={
          475-82
        }
}
The structures and energetic effects of molecular nitrogen adsorbates on nickel clusters are investigated using an extended Huckel model coupled with two models of the adsorbate-nickel interaction. The potential parameters for the adsorbates are chosen to mimic experimental information about the binding strength of nitrogen on both cluster and bulk surface phases of nickel. The first model potential is a simple Lennard-Jones interaction that leads to binding sites in holes defined by sets of… CONTINUE READING

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