First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au
We performed first-principles calculations of stable atomic structure and partial density of states (PDOS) analysis of Ethylene (C2H4) adsorption on Pd(100) surface stacked on fcc-Au using the projector augmented-wave (PAW) method. In case of Pd overlayers on the Au(100) substrate, from the analysis of PDOS around surface, highest occupied states become sharpen compared with the case of C2H4 adsorption on Pd monometallic slab surface in both di- and adsorption model.
Jian-Feng Nie and Allan Morton
N. Taguchi et al., "First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au", Materials Science Forum, Vols. 654-656, pp. 1666-1669, 2010