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Thiophene adsorption on the(111) surfaces of Pd and Pt have been investigated by density functional theory.The results indicate that the adsorption at the hollow sites is the most stable.To our interest,the molecular plane of thiophene ring is distorted with C=C bond being elongated to 1.450 and C-C bond being shortened to 1.347 ,and the C-H bonds tilt 13.91～44.05o away from this plane.Furthermore,analysis on population and density of states verified the calculated adsorption geometries.Finally,charge analysis suggests that thiophene molecule is an electron acceptor,reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.
Thiophene adsorption on the (111) surfaces of Pd and Pt have been investigated by density functional theory. The results that indicate that the adsorption at the hollow sites is the most stable. To our interest, the molecular plane of thiophene ring is distorted with C = C bond being elongated to 1.450 and CC bond being shortened to 1.347 , and the CH bonds tilt 13.91 ~ 44.05 o away from this plane. Stillrther, analysis on population and density of states verified the calculation of geometries. that thiophene molecule is an electron acceptor, reflecting the interaction between the lone pair of sulfur and the d-orbitals of metal.