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

김양수; 정강섭; 이재천; Yangsoo Kim; Kangsup Chung; Jaechun Lee

Korean Journal of Materials Research, Vol.12, No.4, 274-278, April, 2002

DOI10.3740/MRSK.2002.12.4.274 Export Citation

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

A Study on Electronic Structures of Spinel-Type Manganese Oxides for Lithium Ion Adsorbent using DV-Xα Molecular Orbital Method

김양수, 정강섭^{1, †}, 이재천¹

성균관대학교 기초과학연구소
¹한국지질자원연구소 자원활용연구부

Yangsoo Kim, Kangsup Chung^{1, †}, and Jaechun Lee¹

Department of Physics, Institute of Basic Science, Sungkyunkwan University, Korea
¹Mineral & Materials Processing Division, Korea Institute of Geoscience and Mineral Resources(KIGAM), Korea

E-mail:

Discrete-variational(DV)- Xα 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 2 O 4 . These results from DV-X α method were well coincided with the experimental result by XPS analysis and supported the feasibility of theoretical interpretation for the LiMn 2 O 4 compound.

Keywords:discrete variational-Xα method;cluster calculation;spine1-type manganese oxide;Li-ion adsorbent

[References]

Leonteva GV, Chikova LG, Jr., Appl. Chem. USSR, 61, 734 (1988)
Shen XM, Clearfield AJ, J. Solid State Chem., 64, 270 (1986)
Ooi K, Miyai Y, Katoh S, Maeda H, Abe M, Langmuir, 5, 150 (1989)
Ooi K, Miyai Y, Katoh S, Maeda H, Abe M, Langmuir, 6, 289 (1990)
Thackeray MM, Johnson PJ, Picciotto LAP, David WIR, Bruce PG, Goodenough JB, Mater. Res. Bull., 19, 179 (1984)
Kanoh H, Ooi K, Miyai Y, Katoh S, Langmuir, 7, 1841 (1991)
Feng Q, Miyai Y, Kanoh H, Ooi K, Langmuir, 8, 1861 (1992)
Thackeray MM, de. Kock A, Rossouw MH, Liles D, Bittihn R, Hoge D, J. Electrochem. Soc., 139, 363 (1992)
Goodenough JB, Thackeray MM, David WIF, Bruce PG, Rev. Chim. Miner., 21, 435 (1984)
Ammundsen B, Jones DJ, Roziere J, Berg H, Tellgren R, Thomas JO, Chem. Mater., 10, 1680 (1998)
Chitrakar R, Kanoh H, Miyai Y, Ooi K, Chem. Mater., 12, 3151 (2000)
Mulliken RS, J. Chem. Phys., 23, 1833 (1955)
Ellis DE, Adachi H, Averill FW, Surf. Sci., 58, 497 (1976)
Adachi H, Tsukada M, Satoko C, J. Phys. Soc. Jpn., 45, 875 (1978)
Kim YS, Shin WS, Kang YS, 처음배우는 전자 상태계산, 한림원 (1998) (1998)
Kim YS, Chang MC, Jin YC, 양자재료화학입문, 한림원 (1999) (1999)
Slater JC, Phy. Rev., 81, 385 (1951)
Gao Y, Richard MN, Dahn JR, J. Appl. Phys., 80, 4141 (1996)
Ohzuku T, Kitagawa M, Hirai T, J. Electrochem. Soc., 137, 769 (1990)
Kim YS, Koyama Y, Tanaka I, Adachi H, Jpn. J. Appl. Phys., 37, 6440 (1998)

[Referenced By]

[1] Leonteva GV, Chikova LG, Jr., Appl. Chem. USSR, 61, 734 (1988)

[2] Shen XM, Clearfield AJ, J. Solid State Chem., 64, 270 (1986)

[3] Ooi K, Miyai Y, Katoh S, Maeda H, Abe M, Langmuir, 5, 150 (1989)

[4] Ooi K, Miyai Y, Katoh S, Maeda H, Abe M, Langmuir, 6, 289 (1990)

[5] Thackeray MM, Johnson PJ, Picciotto LAP, David WIR, Bruce PG, Goodenough JB, Mater. Res. Bull., 19, 179 (1984)

[6] Kanoh H, Ooi K, Miyai Y, Katoh S, Langmuir, 7, 1841 (1991)

[7] Feng Q, Miyai Y, Kanoh H, Ooi K, Langmuir, 8, 1861 (1992)

[8] Thackeray MM, de. Kock A, Rossouw MH, Liles D, Bittihn R, Hoge D, J. Electrochem. Soc., 139, 363 (1992)

[9] Goodenough JB, Thackeray MM, David WIF, Bruce PG, Rev. Chim. Miner., 21, 435 (1984)

[10] Ammundsen B, Jones DJ, Roziere J, Berg H, Tellgren R, Thomas JO, Chem. Mater., 10, 1680 (1998)

[11] Chitrakar R, Kanoh H, Miyai Y, Ooi K, Chem. Mater., 12, 3151 (2000)

[12] Mulliken RS, J. Chem. Phys., 23, 1833 (1955)

[13] Ellis DE, Adachi H, Averill FW, Surf. Sci., 58, 497 (1976)

[14] Adachi H, Tsukada M, Satoko C, J. Phys. Soc. Jpn., 45, 875 (1978)

[15] Kim YS, Shin WS, Kang YS, 처음배우는 전자 상태계산, 한림원 (1998) (1998)

[16] Kim YS, Chang MC, Jin YC, 양자재료화학입문, 한림원 (1999) (1999)

[17] Slater JC, Phy. Rev., 81, 385 (1951)

[18] Gao Y, Richard MN, Dahn JR, J. Appl. Phys., 80, 4141 (1996)

[19] Ohzuku T, Kitagawa M, Hirai T, J. Electrochem. Soc., 137, 769 (1990)

[20] Kim YS, Koyama Y, Tanaka I, Adachi H, Jpn. J. Appl. Phys., 37, 6440 (1998)