Ab initio study of structure and magnetism of TMnOm clusters

Transition metal (TM) oxide clusters have attracted enormous attention because of their novel structural, electronic, magnetic and catalytic properties, different from the corresponding bulk solids. For instance, The structures of (V₂O₅)_n (n = 2-5, 8, 10, 12) gas-phase clusters are most stable in polyhedral cage very different from the layer structure of the solid bulk. PES combined with density functional theory calculations have revealed that the Cr₂O anionic cluster display ferromagnetic coupling on Cr atoms as the induction of an O atom. Iron oxide in bulk state is inert, however its clusters exhibit excellent activation for N-O and C-O bonds. O atomic adsorption can lead to either magnetic enhancement or magnetic reduction of Sc_n depending on cluster size.