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Contraction of diatomic molecules upon chemisorption
Authors:J.K. Nørskov  H. Hjelmberg  B.I. Lundqvist
Affiliation:Institute of Physics, University of Aarhus, DK - 8000 Århus, Denmark;Institute of Theoretical Physics, Chalmers University of Technology, S - 402 20 Göteborg, Sweden
Abstract:
On the basis of self-consistent model calculations for H2 standing upright on a jellium surface it is shown that contraction of a molecular bond is possible upon chemisorption in spite of a weakened intramolecular interaction. This leads us to point out the possibility of a reduced bond length for CO on Ni (100). A large enough reduction would make the recent conflicting LEED and angular resolved UPS data for this system compatible.
Keywords:
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