Lithium intercalation in TiO2 modifications

被引：147

作者：

Nuspl, G

Yoshizawa, K

Yamabe, T

机构：

[1] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

[2] KYOTO UNIV,DEPT MOL ENGN,SAKYO KU,KYOTO 60601,JAPAN

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1997年 / 7卷 / 12期

关键词：

D O I：

10.1039/a703935b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Lithium intercalation in anatase and TiO2 (B), a synthetic TiO2 polymorph, is analyzed from approximate crystal orbital calculations. As a consequence of lithium incorporation, weak Ti-Ti bonding interactions are formed in both compounds. These bonding interactions lead to one-dimensional zigzag chains in the frameworks of anatase and TiO2 (B). Extended Huckel calculations show that a small distortion of the anatase network is required to achieve Ti-Ti bonds, whereas such a distortion is not necessary in TiO2 (B).

引用

页码：2529 / 2536

页数：8

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