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Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

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Arabczyk W., Rausche E., Storbeck F.
Acta Physica Polonica A
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1992
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vol. 81
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issue 1
109-115
EN
The Extended Hückel Theory (EHT) has been used to calculate the energy of iron clusters, Fe_{13}, modelling an Fe(100) surface, as well as the energy of iron clusters with oxygen, Fe_{13}-O, nitrogen, Fe_{13}-N, or carbon atom, Fe_{13}-C, adsorbed on a reconstructed/non-reconstructed surface. In order to determine the relative positions of iron atoms and of the adsorbed atom a sphere model was employed assuming displacement of only one iron atom.
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