CNDO MO calculations for the interaction of a hydrogen atom with a cluster of nickel atoms indicates that the bonding involves mainly the nickel s and p orbitals, and that the most stable position for a hydrogen atom is over a surface hole.
G. Blyholder, J. Chem. Soc., Chem. Commun., 1973, 625 DOI: 10.1039/C39730000625
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