THEORETICAL-STUDY OF LIC6

被引：12

作者：

KOHANOFF, J

GALLI, G

PARRINELLO, M

机构：

来源：

JOURNAL DE PHYSIQUE IV | 1991年 / 1卷 / C5期

关键词：

D O I：

10.1051/jp4:1991541

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have studied the relative stability of the A-alpha-A-alpha-A-alpha and A-alpha-A-beta-A-gamma stackings of stage 1 lithium in graphite at zero temperature, focusing on the Li-C chemical bond in each case. We have determined the equilibrium atomic structure of LiC6 with a first-principles molecular dynamics technique, in particular for the Li atoms equilibrium positions, and the effect of Li-intercalation on the graphite planes. We found that the A-alpha-A-alpha-A-alpha stacking is favorable, although the energy difference turns out to be quite small. A very slight distortion of the graphite lattice gives rise to two different classes of hexagonal rings, depending on whether they are occupied by lithium atoms.

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页码：351 / 356

页数：6

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