Abstract
Calculations have been made using the MINDO/SR procedure for Fe 2, Fe 12, FeH and Fe 12H. The order of stability for H on Fe(100) symmetric sites is bridge > 4-fold > linear. Adsorption on edges is favored over center sites. The most stable plane site was a displaced bridge site. The H atom charges in the 4-fold, bridge and linear sites are + 0.16, + 0.03 and −0.17 e respectively. The vibrational frequencies are 1150, 1340 and 1950 cm −1, respectively. No simple correlation of H binding energies with coordination numbers was found to exist. The calculations correlate the binding energy, vibrational frequency, work function change, photelectron spectra and LEED data into a consistent view.
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