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 language | English |
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Pages (from-to) | 141-144 |
Number of pages | 4 |
Journal | Physica Scripta |
Volume | 37 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1988 |
Externally published | Yes |
Publication type | A1 Journal article-refereed |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Mathematical Physics
- Condensed Matter Physics