Electronic State Calculation of Manganese Dioxide and Manganese-Molybdenum Oxide for Dimensionally Stable Anode

Abstract:

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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.

Info:

Periodical:

Advanced Materials Research (Volumes 26-28)

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee

Pages:

969-972

DOI:

10.4028/www.scientific.net/AMR.26-28.969

Citation:

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

Online since:

October 2007

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$35.00

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