First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene
HUANG Juan, CHEN Hong-Jin, WU Mu-Sheng, LIU Gang, OUYANG Chu-Ying, XU Bo**
College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022
Abstract ：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.
收稿日期: 2012-11-12
出版日期: 2013-03-04
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
61.46.-w
(Structure of nanoscale materials)
82.56.Lz
(Diffusion)
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2013, Vol. 30 
