Multidimensional effects on dissociation of N2 on Ru(0001)
2006 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 96, no 9, 096102- p.Article in journal (Refereed) Published
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 N2 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 N2 and its motion along the surface affect the reactivity of N2 much more than nonadiabatic effects.
Place, publisher, year, edition, pages
2006. Vol. 96, no 9, 096102- p.
Computer and Information Science
IdentifiersURN: urn:nbn:se:kth:diva-75442DOI: 10.1103/PhysRevLett.96.096102ISI: 000235905700038OAI: oai:DiVA.org:kth-75442DiVA: diva2:490478
QC 201203072012-02-052012-02-052012-03-07Bibliographically approved