A density functional theory investigation of the bimetallic clusters Nb₂Rh and NbRh₂ and the complexes they form with CO

Abstract

<jats:p>The interaction of CO with the bimetallic clusters Nb2Rh and NbRh2 has been theoretically investigated using density functional theory. The lowest energy structure of Nb2Rh is found to be a doublet Cs scalene triangle and the global minimum of Nb2Rh–CO is a dissociative structure with C1 symmetry. The lowest energy minimum of NbRh2 is found to be a doublet C2v isosceles triangle and the global minimum of NbRh2–CO is a dissociative structure with Cs symmetry. In comparison with our previous work on Rh3 + CO (J. Comp. Chem., 2008, 29, 1497), these results show that substitution of a single Rh atom with Nb is sufficient to dissociate CO.</jats:p>