Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies |
| W. Arabczyk Technical University of Szczecin, Institute of Chemical Technology, Pułaskiego 10, 70-322 Szczecin, Poland E. Rausche and F. Storbeck Sektion Physik, Technische Universität Dresden, Mommsenstraße 13, O-8027 Dresden, Germany |
| Received: May 2, 1991 |
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| The Extended Hückel Theory (EHT) has been used to calculate the energy of iron clusters, Fe13, modelling an Fe(100) surface, as well as the energy of iron clusters with oxygen, Fe13-O, nitrogen, Fe13-N, or carbon atom, Fe13-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. |
| DOI: 10.12693/APhysPolA.81.109 PACS numbers: 71.45.Nt, 68.45.Da, 68.55.Jk |