First-principles study of lithium intercalated bilayer graphene

被引：32

作者：

Zhou JingJing ^{[1
,2
]}

Zhou WeiWei ^{[1
]}

Guan ChunMei ^{[1
]}

Shen JingQin ^{[1
]}

Ouyang ChuYing ^{[2
]}

Lei MinSheng ^{[2
]}

Shi SiQi ^{[1
]}

Tang WeiHua ^{[1
]}

机构：

[1] Zhejiang Sci Tech Univ, Ctr Optoelect Mat & Devices, Dept Phys, Hangzhou 310018, Zhejiang, Peoples R China

[2] Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China

来源：

SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY | 2012年 / 55卷 / 08期

基金：

中国国家自然科学基金;

关键词：

bilayer grapheme; lithium ion battery; defect; first-principles calculation; AUGMENTED-WAVE METHOD; ION BATTERIES; ELECTRONIC-PROPERTIES; MOLECULAR-DYNAMICS; LI STORAGE; GRAPHITE; SINGLE; SHEETS; MODEL;

D O I：

10.1007/s11433-012-4796-4

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Lithium intercalated bilayer graphene has been investigated using first-principles density functional theory calculations. Results show that there exist AB and AA stacking sequences for bilayer graphene in which the latter is more favorable for the Li storage and the former will evolve into the latter with the intercalation of Li ions. The relationship between the interlayer distance of two graphene sheets and the intercalated capacity of Li ions is discussed. It is found that structural defect is identified to store Li ions more favorably than pristine bilayer graphene and an isolated C atom vacancy in bilayer graphene can capture three Li ions between two graphene sheets.

引用

页码：1376 / 1382

页数：7

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