Associative versus dissociative binding
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Matthew A. Addicoat; Mark A. Buntine; Brian Yates; Gregory F. Metha
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Article
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2008
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John Wiley and Sons
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English
β 218 KB
## Abstract Density functional calculations were performed to determine equilibrium geometrical structures, transition states and relative energies for M~3~ clusters (M = Nb, Mo, Tc, Ru, Rh, Pd, Ag) reacting with CO, leading to proposed reaction pathways. For the Nb~3~, Mo~3~, and Tc~3~ clusters, t