Chemical bonding in lithium intercalation compound LixMn2O4 (x=0,1,2)

被引：29

作者：

Liu, Y ^{[1
]}

Fujiwara, T ^{[1
]}

Yukawa, H ^{[1
]}

Morinaga, M ^{[1
]}

机构：

[1] Nagoya Univ, Grad Sch Engn, Dept Mat Sci & Engn, Chikusa Ku, Nagoya, Aichi 4648603, Japan

来源：

ELECTROCHIMICA ACTA | 2001年 / 46卷 / 08期

基金：

日本学术振兴会;

关键词：

lithium intercalation compound; LiMn2O4; secondary Li-ion battery; cathode; chemical bonding;

D O I：

10.1016/S0013-4686(00)00692-7

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

The lithium intercalation effects on the electronic states and the chemical bonding of spinel LichiMn2O4 (chi = 0, 1, 2) have been investigated by the DV-X alpha molecular orbital method. It is found that charge transfer takes place mostly from the Li ions to the O ions, but not to the Mn ions, when Li is intercalated into either the tetrahedral site or the octahedral site surrounded by the O ions in the compounds. Also, it is shown that these lithium intercalation compounds are characteristic of the host skeleton frame of Mn and O ions, which can flexibly accommodate the intercalated Li ions while maintaining the original electronic states as much as possible through the suitable structure relaxation. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：1151 / 1159

页数：9

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