A Density Functional Theory Investigation of the Bimetallic Clusters Nb2Rh and NbRh2 and the Complexes They Form with CO

Abstract

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.