An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface

I. Pápai, D. R. Salahub, C. Mijoule

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Local spin density calculations are reported for interaction of atomic H with different palladium clusters (Pd4, Pd7 and Pd12) representing the Pd(110) surface. By scanning a two-dimensional potential energy surface for the H atom the pseudo-threefold site is found to be energetically favoured over the bridge site. At the equilibrium geometry the Pd-H distance is 1.8 Å. H-induced features in the electronic structure of the clusters are discussed and compared to the experimental results. Stabilizing H-H interactions are found for the zig-zag arrangement of the H atoms in which Pd 5s electrons play an important role.

Original languageEnglish
Pages (from-to)241-249
Number of pages9
JournalSurface Science
Volume236
Issue number3
DOIs
Publication statusPublished - Oct 2 1990

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Lysergic Acid Diethylamide
Atoms
Potential energy surfaces
Palladium
Electronic structure
atoms
palladium
potential energy
interactions
electronic structure
Scanning
scanning
Geometry
Electrons
geometry
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface. / Pápai, I.; Salahub, D. R.; Mijoule, C.

In: Surface Science, Vol. 236, No. 3, 02.10.1990, p. 241-249.

Research output: Contribution to journalArticle

Pápai, I. ; Salahub, D. R. ; Mijoule, C. / An LCGTO-MCP-LSD study of the (2 × 1) H-covered Pd(110) surface. In: Surface Science. 1990 ; Vol. 236, No. 3. pp. 241-249.
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