Electronic State Calculation of Manganese Dioxide and Manganese-Molybdenum Oxide for Dimensionally Stable Anode
The effect of molybdenum substitution in electronic structures of manganese dioxide has been calculated by the DV-Xα molecular orbital method. The molybdenum atom substituted for manganese atom located in center-sited of (Mn15O56)-52 cluster model. By the molybdenum substitution the energy band gap between the highest occupied molecular orbital (HOMO) of valence band and the lowest unoccupied molecular orbital (LUMO) was decreased, also the interaction of Mn-3d and O-2p was weakened but that of Mo-4d and O-2p was intensified. Both bonds of (Mn15O56)-52 and (Mn14MoO56)-52 was composed of not only ionic but also partially covalent.
Young Won Chang, Nack J. Kim and Chong Soo Lee
B.S. Kim et al., "Electronic State Calculation of Manganese Dioxide and Manganese-Molybdenum Oxide for Dimensionally Stable Anode", Advanced Materials Research, Vols. 26-28, pp. 969-972, 2007