Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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A Study on Electronic Structures of Spinel-Type Manganese Oxides for Lithium Ion Adsorbent using DV-Xα Molecular Orbital Method

DV-Xα 분자궤도법을 이용한 리튬이온 흡착제용 스피넬형 망간산화물의 전자상태에 관한 연구

  • Kim, Yang-Su ;
  • Jeong, Gang-Seop (Korea Institude of Geoscience & Mineral Resources, Minerals and Materials Processing Dvision) ;
  • Lee, Jae-Cheon (Korea Institude of Geoscience & Mineral Resources, Minerals and Materials Processing Dvision)
  • 김양수 (성균관대학교 기초과학연구소) ;
  • 정강섭 (한국지질자원연구소 자원활용연구부) ;
  • 이재천 (한국지질자원연구소 자원활용연구부)
  • Published : 2002.04.01
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Abstract

Discrete-variational(DV)-$X{\alpha}$ method was applied to investigate the electronic structures of spinel- type manganese oxide which is well known to the high performance adsorbent or cathode material for lithium ion. The results of DOS(density of states) and Mulliken population analysis showed that Li was nearly fully ionized and interactions between Mn and O were strong covalent bond. The effective charge of Li and Mn was +0.77 and +1.44 respectively and the overlap population between Mn and O was 0.252 in $LiMn_2O_4$. These results from DV-X$\alpha$ method were well coincided with the experimental result by XPS analysis and supported the feasibility of theoretical interpretation for the $LiMn_2O_4$ compound.

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References

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