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• W2090941075 startingPage "854" @default.
• W2090941075 abstract "Density 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." @default.
• W2090941075 created "2016-06-24" @default.
• W2090941075 creator A5017731806 @default.
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• W2090941075 date "2008-01-01" @default.
• W2090941075 modified "2023-10-17" @default.
• W2090941075 title "Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters" @default.
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• W2090941075 doi "https://doi.org/10.1071/ch08269" @default.
• W2090941075 hasPublicationYear "2008" @default.
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