Density functional theory study of cationic group VI transition metal-benzene clusters

We present density functional theory calculations on the size-dependent and element-dependent structural, energetic, and magnetic properties of cationic group VI transition metal (TM = Cr, Mo, and W)-benzene (Bz = C6H6) half-sandwich and sandwich clusters. The TMBz2+ sandwiches exhibit higher thermodynamic stability than the other complexes. A close correlation is found between the metal-ligand interactions and the spin multiplicities of the complexes. The cationic complexes are all magnetic and their magnetism mostly stems from the contribution of TM atoms, while very small moments are found on Bz.