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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)8149-8154
Number of pages6
JournalJournal of Physical Chemistry B
Volume105
Issue number34
DOIs
Publication statusPublished - 2001 Aug 30
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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