First-principles study of lithium intercalated bilayer graphene  

作　　者：ZHOU JingJing ZHOU WeiWei GUAN ChunMei SHEN JingQin OUYANG ChuYing LEI MinSheng SHI SiQi TANG WeiHua 

机构地区：[1]Department of Physics Center for Optoelectronics Materials and Devices, Zhejiang Sci- Tech University, Hangzhou 310018, China [2]Department of Physics, Jiangxi Normal University, Nanchang 330022, China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2012年第8期1376-1382,共7页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 50802089 and 51072183);the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. [2008] 890);the Natural Science Foundation of Zhejiang Province (Grant No. Y4090280)

摘　　要：Litbium intercalated bilayer graphene has been investigated using first-principles density functional theory calculations. Re- sults show that there exist AB and AA stacking sequences for bilayer graphene in which the latter is more favorable for the Li storage and the former will evolve into the latter with the intercalation of Li ions. The relationship between the interlayer dis- tance of two graphene sheets and the intercalated capacity of Li ions is discussed, It is found that structural defect is identified to store Li ions more favorably than pristine bilayer graphene and an isolated C atom vacancy in bilayer graphene can capture three Li ions between two graphene sheets.Lithium intercalated bilayer graphene has been investigated using first-principles density functional theory calculations. Results show that there exist AB and AA stacking sequences for bilayer graphene in which the latter is more favorable for the Li storage and the former will evolve into the latter with the intercalation of Li ions. The relationship between the interlayer distance of two graphene sheets and the intercalated capacity of Li ions is discussed. It is found that structural defect is identified to store Li ions more favorably than pristine bilayer graphene and an isolated C atom vacancy in bilayer graphene can capture three Li ions between two graphene sheets.

关 键 词：bilayer grapheme lithium ion battery DEFECT first-principles calculation 

分 类 号：O561.2[理学—原子与分子物理] TM912[理学—物理]