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


Article Preview

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.



Advanced Materials Research (Volumes 26-28)

Edited by:

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

Online since:

October 2007




[1] K. Fujimura, T. Matsui, K. Izumiya, N. Kumagai, E. Akiyama, H. Habazaki, A. Kawashima, K. Asami and K. Hashimoto, Materials Science and Engineering A267 (1999), p.254.

DOI: 10.1016/s0921-5093(99)00100-8

[2] K. Izumiya, E. Akoyama, H. Habazaki, N. Kumagai. A. Kawashima and K. Hashimoto, Electrochimica Acta, Vol. 43, Nos 21-22, p.3303.

[3] N.A. Abdel Ghany, N. Kumagai, S. Meguro, K. Asami, K. Hashimoto, Electrochimica Acta, Vol. 48 (2002), p.21.

[4] H. Isobe, T. Sada, Y. Kitagawa, Y. Takano, T. Kawakami, Y. Yoshioka, and K. Tamaguchi, J. Quantum Chem., Vol. 85, (2001), p.34.

[5] S. K. Nayak and P. Jena, J. Am. Chem. Soc., Vol. 121, (1999), p.644.

[6] D. E. Ellis, H. Adachi and F. W. Averill, Surface Sci., Vol. 58, (1976), p.496.

[7] H. Adachi, M. Tsukada and C. Satoko, J. Physics Soc. Japan, Vol. 45, (1978), p.875.

[8] J.C. Slater, Quantum Theory of Molecules and Solid, Vol. 4, Wiley, New York, (1974).

[9] F.W. Averill, D.E. Ellis, J. Chem. Phys. Vol. 59 (1973), 6413.

[10] H. Yukawa, Y. Takahashi, M. Morinaga, Intermetallics, Vol. 4 (1996), S215-S224.

[11] A.A. Bolzan, C. Gona, B. J. Kennedy and C. J. Howard, Australin J. Chem., Vol. 46, (1993), p.93.

[12] R. E. Hummel, "Electronic properties of materials, Springer-Verlag, (1985), p.93.

[13] Yi Liu, T. Fujiwara, H. Yukawa, M. Morinaga, Solid State Ionics 126 (1999) p.209.

[14] D. Y. Lee, B. S. Kim, J.S. Song and Y. S. Kim, J. Kor. Inst. Elec. & Elec. Mat. Eng., Vol. 17, No. 7, (2004), p.691.

[15] B.S. Kim, S.D. Park, H.W. Lee, D.Y. Lee and W.S. Chung, Int'l J. Modern Phys. Rev. B, Vol. 20, No. 25-27 (2006).

Fetching data from Crossref.
This may take some time to load.