First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

• Published in: Chinese 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
• Language: English
• Published: 01.01.2013
• Subjects: Adsorption; Diffusion; Diffusion barriers; Graphene; Lithium; Mathematical analysis

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...