Chemisorption of atomic hydrogen on large-nickel-cluster surfaces.
Thomas H. Upton, William A. Goddard III
1979Phys. Rev. Lett., 42(7), 472224cited
Abstract
First-principles Hartree-Fock calculations are reported for binding of a hydrogen atom at high-symmetry sites of low-index faces of Ni surfaces (using an ${\mathrm{Ni}}_{20}$ cluster as a model). Chemisorption energies increase with ligancy of the binding site, with bond energies of 1.6, 2.8, 3.2, and 3.0 eV for onefold, twofold, threefold, and fourfold sites, respectively. A reverse trend is found for ${\ensuremath{\omega}}_{e}$ with values of 275, 170, 150, and 73 meV for ligancies of 1, 2, 3, and 4, respectively.
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Upton, T. H. & III, W. A. G. (1979). Chemisorption of atomic hydrogen on large-nickel-cluster surfaces.. *Phys. Rev. Lett.*, *42*(7), 472. https://doi.org/10.1103/physrevlett.42.472