THE PHOTOELECTRON-SPECTRUM OF ETHYLENE-OXIDE ADSORBED AT METAL-SURFACES - A DENSITY-FUNCTIONAL MODEL CLUSTER STUDY OF C2H4O NI(11O)/

The electronic structure of ethylene oxide adsorbed at Ni(110) has bee n calculated by the LCGTO-DF method using cluster models of various ad sorption sites. At the local density level of theory a weak binding of the adsorbate to the substrate is found, but a repulsive interaction results for a gradient corrected energy functional. No major differenc es are calculated between the one-electron level spectrum of gas phase and of adsorbed ethylene oxide molecules. A new assignment of the pho toelectron spectrum of ethylene oxide adsorbed at metal surfaces is pr oposed which differs from previous experimental and theoretical invest igations of ethylene oxide adsorbed at various metal surfaces.