Abstract
We have calculated the Fe−H bond distances on various surface sites using the clusters Fe12H, Fe30H and Fe39H. These clusters model the atomic arrangement of the Fe(100) surface of the BCC lattice. The bond distances are calculated by means of a bond distance-bond order relationship. In two-fold and in linear sites the calculated bond distances are 0.154 nm and 0.148 nm, respectively. In the case of four-fold site we have found that this site is not stable. Here the H atom can penetrate into the bulk, or there is a reconstruction of the neighbouring iron atoms.
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Dedicated to Prof. R. Gáspár on his 70th birthday
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László, I. Model studies of the hydrogen-iron bond distances on BCC iron surfaces. Acta Physica Hungarica 70, 361–365 (1991). https://doi.org/10.1007/BF03054150
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DOI: https://doi.org/10.1007/BF03054150