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Mohammad Hadi Ghatee and Leila Pakdel Pyridine adsorption on small Nin-cluster (n = 2,3,4): A study of geometry and electronic structure International Journal of Quantum Chemistry 113

Version of Record online: 6 NOV 2012 | DOI: 10.1002/qua.24358

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The spin state plays an essential role in determining the stable geometry of small Nin-clusters (n = 2,3,4). The lowest electronic state with four unpaired electrons is predicted for the Ni4-cluster, showing that the cluster stability nicely depends on the number of unpaired electrons. The adsorption mechanism of pyridine on the nickel clusters is explained in terms of the charge transfer between the adsorbate and the metal.

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