First-principles study of graphene-lithium structures for battery applications

In order to identify the best and most promising graphene-lithium structures for battery applications, we performed a systematic study of different multilayer graphene-lithium structures using first-principles density-functional theory. The most promising structure identified is a few layer compound which contains a single graphene layer and four lithium layers. In this structure, lithium density is six times higher than that of intercalated graphite, and high lithium density observed in recent experiments can be due to this structure. In addition, we show that electron density distribution around the positive Li ions is very important to design new advanced materials for battery applications. (C) 2013 AIP Publishing LLC