Journal of Chemical Physics, Vol.110, No.10, 4699-4702, 1999
The chemisorption and dissociation of ethylene on Pt{111} from first principles
First principles density functional theory calculations have been performed for the chemisorption and dissociation of ethylene on Pt{111}, providing a direct comparison with experimental structures and bond energies.
Keywords:TOTAL-ENERGY CALCULATIONS;METAL-SURFACES;SUBSTRATERELAXATION;GRADIENT CORRECTIONS;CO CHEMISORPTION;ADSORPTION;LEED;SITE;ETHYLIDYNE