Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

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dc.contributor.authorAddicoat, M.
dc.contributor.authorMetha, G.
dc.date.issued2008
dc.description© CSIRO 2008
dc.description.abstractDensity functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb3X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb3X clusters except Nb3Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb3X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb3Al and Nb3Cd reduced the enthalpy of dissociation relative to Nb4, whereas all other heteroatoms increased it.
dc.description.statementofresponsibilityMatthew A. Addicoat and Gregory F. Metha
dc.identifier.citationAustralian Journal of Chemistry: an international journal for chemical science, 2008; 61(11):854-859
dc.identifier.doi10.1071/CH08269
dc.identifier.issn0004-9425
dc.identifier.orcidMetha, G. [0000-0003-1094-0947]
dc.identifier.urihttp://hdl.handle.net/2440/50787
dc.language.isoen
dc.publisherC S I R O Publishing
dc.source.urihttps://doi.org/10.1071/ch08269
dc.titleComputational Study of CO Reactivity with Nb3X Heteronuclear Clusters
dc.typeJournal article
pubs.publication-statusPublished

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