- DV-Xα 분자궤도법을 이용한 리튬이온 흡착제용 스피넬형 망간산화물의 전자상태에 관한 연구
- ㆍ 저자명
- 김양수,정강섭,이재천,Kim. Yang-Su,Jeong. Gang-Seop,Lee. Jae-Cheon
- ㆍ 간행물명
- 한국재료학회지
- ㆍ 권/호정보
- 2002년|12권 4호|pp.274-278 (5 pages)
- ㆍ 발행정보
- 한국재료학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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.