Multidimensional effects on dissociation of N-2 on Ru(0001)

C. Diaz, J.K. Vincent, G.P. Krishnamohan, R.A. Olsen, G.J. Kroes, Johanna Karoliina Honkala, Jens Kehlet Nørskov

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The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.
Original languageEnglish
JournalPhysical Review Letters
Issue number9
Pages (from-to)096102
Publication statusPublished - 2006

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Copyright 2006 American Physical Society

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