Change search
ReferencesLink to record
Permanent link

Direct link
Multidimensional effects on dissociation of N2 on Ru(0001)
Show others and affiliations
2006 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 96, no 9, 096102- p.Article in journal (Refereed) Published
Abstract [en]

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.
National Category
Computer and Information Science
URN: urn:nbn:se:kth:diva-75442DOI: 10.1103/PhysRevLett.96.096102ISI: 000235905700038OAI: diva2:490478
QC 20120307Available from: 2012-02-05 Created: 2012-02-05 Last updated: 2012-03-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Vincent, Jonathan
In the same journal
Physical Review Letters
Computer and Information Science

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 13 hits
ReferencesLink to record
Permanent link

Direct link