Issue 32, 2016
From the journal:

RSC Advances

Density functional theory study of Li binding to graphene†

Guangmin Yang,ab   Xiaofeng Fan,*a   Zhicong Liang,a   Qiang Xuc  and  Weitao Zheng*a  

* Corresponding authors

a College of Materials Science and Engineering, Key Laboratory of Automobile Materials of MOE, Jilin University, Changchun 130012, People’s Republic of China
E-mail: xffan@jlu.edu.cn, wtzheng@jlu.edu.cn

b College of Physics, Changchun Normal University, Changchun 130032, People’s Republic of China

c College of Prospecting and Surveying Engineering, Changchun Institute of Technology, Changchun 130032, People’s Republic of China

Abstract

Using first-principle calculations, we studied the interaction between Li and graphene by considering two kinds of models, which are related to the configurations of Li adsorption and the concentration of Li on graphene. In a low concentration, the 2s state of Li is fully unoccupied due to charge transfer. With the increase of Li concentration, the 2s state is broadened and occupied partly by electrons. With a high concentration, such as Li : C = 1 : 6, Li cluster adsorption seems to become popular by the free formation energy of clusters with thermal effects.

Graphical abstract: Density functional theory study of Li binding to graphene

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Article information

DOI
https://doi.org/10.1039/C6RA00101G
Article type
Paper
Submitted
03 Jan 2016
Accepted
29 Feb 2016
First published
01 Mar 2016

RSC Adv., 2016,6, 26540-26545

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Density functional theory study of Li binding to graphene

G. Yang, X. Fan, Z. Liang, Q. Xu and W. Zheng, RSC Adv., 2016, 6, 26540 DOI: 10.1039/C6RA00101G

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