Molecular modelling of lithium intercalation in 1T-TiS2

被引：19

作者：

Mendizabal, F ^{[1
]}

Contreras, R ^{[1
]}

Aizman, A ^{[1
]}

机构：

[1] UNIV TECN FEDERICO SANTA MARIA,DEPT QUIM,VALPARAISO,CHILE

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1997年 / 9卷 / 14期

关键词：

D O I：

10.1088/0953-8984/9/14/015

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure of 1T-TiS2 intercalated with lithium is analysed within a molecular approach that uses a finite-size cluster to represent the solid. Electronic descriptors such as the electronic chemical potential, bond order and the density of states are used to discuss the bonding properties and migration of lithium within the layered lattice. A detailed analysis of the electronic structure reveals the major role of local interactions involved in the electronic polarization of the impurity's environment. The results compare well with the available experimental data.

引用

页码：3011 / 3021

页数：11

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