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- W2022206294 abstract "Semi-empirical molecular orbital calculations in the MINDO/SR formalism have been done for CO and H interacting with the (100) face of an Fe12 cluster. Breakdown of the absorption energy into monoatomic and diatomic terms indicated a complex interaction in which a large diatomic energy term of 325 kcal/mole for CO in an on-top site is needed to obtain a net adsorption energy of 23 kcal/mole because of large destabilizing monoatomic energy terms and because adsorption destabilizes the Fe12 cluster. Adsorption of H and CO in on-top and 4-fold sites gave similar behavior. The cluster d band is shifted by adsorbate-adsorbent charge transfer even though the d orbitals interact only very weakly with the adsorbate. While the interaction of CO with its nearest neighbor dominates the interaction energy, the interaction energy with the rest of the cluster is necessary for a quantitative account of adsorption and can be as large as the net adsorption energy. For coadsorption of CO and H on adjacent on-top sites, the diatomic energy terms indicate that H is not affected by the CO but the CO adsorption is destabilized by the H. For adjacent 4-fold sites both the CO and H adsorption strengths are decreased." @default.
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- W2022206294 date "1987-01-01" @default.
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- W2022206294 title "The use of diatomic energies to analyze adsorption and coadsorption of CO and H on an Fe12 cluster" @default.
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