Abstract
We use the atom superposition and electron delocalization molecular orbital method to investigate the geometry and the electronic structure of the adsorption of ethylene oxide on Fe(100) and Ni(111) surfaces. The adsorbed molecule prefers the bridging site giving binding energies of similar value around 3 eV. The Et-O derived molecular orbital analysis shows that there is an overall stabilization of these when the molecule is adsorbed on Fe and Ni surfaces. Finally these calculations give an interpretation of the peaks observed in UPS measurements on the Et-O/Fe(100) system.
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