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Optimized geometries and adsorption energies obtained from non-local density functional calculations are presented for the adsorption of acetylene and ethylene on Ni(111). Two cluster models, Ni 4 and Ni 14 are used. The best adsorption modes are μ-bridging and di-σ for acetylene and ethylene, respectively. In these orientations the overlap between the adsorbate frontier orbitals...
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