First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

The adsorption and diffusion of lithium on silicene are studied by using the first-principles method. It is found that the adsorption energy of Li adsorbing on silicene is significantly larger than that of Li adsorbing on graphene. With the increasing concentration of adsorbed Li atoms, the adsorpti...

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Published inChinese physics letters Vol. 30; no. 1; pp. 17103 - 1-017103-4
Main Authors Huang, Juan, Chen, Hong-Jin, Wu, Mu-Sheng, Liu, Gang, Ouyang, Chu-Ying, Xu, Bo
Format Journal Article
LanguageEnglish
Published 01.01.2013
Subjects
Adsorption
Diffusion
Diffusion barriers
Graphene
Lithium
Mathematical analysis
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Summary:The adsorption and diffusion of lithium on silicene are studied by using the first-principles method. It is found that the adsorption energy of Li adsorbing on silicene is significantly larger than that of Li adsorbing on graphene. With the increasing concentration of adsorbed Li atoms, the adsorption energy also increases. The diffusion barrier of Li on silicene is relatively low, which is insensitive to the concentration of adsorbed atoms.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/30/1/017103