Cluster calculations for H2 dissociation on Cu and Ni

Tapio T. Rantala, Risto M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)

Abstract

Self-consistent cluster calculations have been carried out for hydrogen dissociation on Cu and Ni clusters using local-density theory and the LCAO-DVM expansion. We find physisorption, chemisorption and dissociation minima in the resulting two-dimensional potential energy surfaces, and for the Ni cluster, also an indication of the associative molecular chemisorption state. For Cu we find a considerable barrier at the seam separating the molecular chemisorption and dissociative minima. The analysis of one-electron levels supports the picture of Harris and Andersson that the s to d conversion present on Ni surfaces does not similarly lower the barrier on Cu surface.

Original languageEnglish
Pages (from-to)141-144
Number of pages4
JournalPhysica Scripta
Volume37
Issue number1
DOIs
Publication statusPublished - 1988
Externally publishedYes
Publication typeA1 Journal article-refereed

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Mathematical Physics
  • Condensed Matter Physics

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