First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system

Fabio Pichierri, Toshiaki Iitaka, Toshikazu Ebisuzaki, Maki Kawai, David M. Bird

研究成果: Article査読

9 被引用数 (Scopus)

抄録

The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.

本文言語English
ページ(範囲)8149-8154
ページ数6
ジャーナルJournal of Physical Chemistry B
105
34
DOI
出版ステータスPublished - 2001 8月 30
外部発表はい

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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