Ab initio study of structure and magnetism of bimetallic oxide clusters TiVOm, VMnOm, and MnCoOm, m=3, 4

Ab initio study on bimetallic oxide clusters (TiVOm, VMnOm, and MnCoOm, m = 3, 4) is reported. These clusters adopt a four-membered ring structure and possess large binding energies, which decrease monotonously as composition varies from Ti to Co for both trioxide and tetroxide clusters. Enhanced magnetism is found for the bimetallic oxide clusters except MnCoO3, as compared to that of the monometallic counterparts. The tetroxide clusters have smaller magnetic moments than the corresponding trioxide, resulting from the charge transfer and the strong hybridization between the metal atom and the additional 0 atom. (C) 2010 Elsevier B.V. All rights reserved.