Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

被引：49

作者：

Gao, Shuanghong ^{[1
]}

Ren, Zhaoyu ^{[1
]}

Wan, Lijuan ^{[1
]}

Zheng, Jiming ^{[1
]}

Guo, Ping ^{[1
]}

Zhou, Yixuan ^{[1
]}

机构：

[1] NW Univ Xian, Natl Key Lab Photoelect Technol & Funct Mat Cultu, Natl Photoelect Technol & Funct Mat & Applicat Sc, Inst Photon & Photon Technol, Xian 710069, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2011年 / 257卷 / 17期

基金：

中国国家自然科学基金;

关键词：

Graphene; Boron; Potential barrier; TOTAL-ENERGY CALCULATIONS; AB-INITIO; MOLECULAR-DYNAMICS; NANOTUBES;

D O I：

10.1016/j.apsusc.2011.02.135

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：

The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B6C26), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：7443 / 7446

页数：4

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