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The structures and energetic effects of molecular nitrogen adsorbates on nickel clusters are investigated using an extended Hu¨ckel 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 near-neighbor nickel atoms. The second model potential has a simple three-body form that forces the model nitrogen adsorbates to bind directly to single nickel atoms. Significant rearrangement of the core nickel structures are found in both models. A disconnectivity graph analysis of the potential energy surfaces implies that the rearrangements arise from low transition state barriers and the small differences between available isomers in the nickel core.

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© 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Nigra, Pablo, David L. Freeman, Dubrako Sabo and J. D. Doll. ʺOn the Encapsulation of Nickel Clusters by Molecular Nitrogen.ʺ Journal of Chemical Physics. 121(1):475-482. July 1, 2004. and may be found at