THEORETICAL-STUDY OF CHARGE-TRANSFER IN GRAPHITE-INTERCALATION COMPOUNDS

被引：8

作者：

DOYENLANG, S ^{[1
]}

CHARLIER, A ^{[1
]}

LANG, L ^{[1
]}

CHARLIER, MF ^{[1
]}

MCRAE, E ^{[1
]}

机构：

[1] LAB CHIM SOLIDE MINERAL,F-54506 VANDOEUVRE NANCY,FRANCE

来源：

SYNTHETIC METALS | 1993年 / 58卷 / 01期

关键词：

D O I：

10.1016/0379-6779(93)91121-H

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A theoretical method of determination of charge transfer is proposed. This method is based on the minimization of the total energy as a function of charge transfer. The compounds studied are in the form M(+x)(C(-x/6))6 or M(+x)(C(-x/8))8 where M represents the donor intercalate species (M = Li, K, Ca, Rb, Sr, Cs, Ba, Sm, Eu and Yb) and x the fraction of electron charge transferred from the intercalate to the graphite. The energy consists of three contributions: E(kinetic), E(potential) (coulombic+exchange) and E(Madelung). These three contributions are calculated as a function of x. The value of x giving the most stable state (minimum of energy of the compound) is defined as the charge transfer.

引用

页码：95 / 107

页数：13

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