Paper Title:
First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au
  Abstract

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.

  Info
Periodical
Materials Science Forum (Volumes 654-656)
Main Theme
Edited by
Jian-Feng Nie and Allan Morton
Pages
1666-1669
DOI
10.4028/www.scientific.net/MSF.654-656.1666
Citation
N. Taguchi, S. Tanaka, T. Akita, M. Kohyama, F. Hori, "First-Principles Calculations of C2H4 Adsorption on Pd Surface Stacked on Fcc-Au", Materials Science Forum, Vols. 654-656, pp. 1666-1669, 2010
Online since
June 2010
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