First-principles study of lithium and chlorine co-decorated graphene

Functional modification is one of the primary approaches for expanding the potential applications of graphene. Here, the feasibility of decorating graphene with lithium (Li) and chlorine (Cl) atoms is investigated using first-principles calculations. The formation of Li clusters is completely suppressed, and the Li atoms are dispersed onto the graphene surface when Li and Cl atoms are simultaneously adsorbed onto opposite sides of the graphene layer. This co-decoration of the graphene surface significantly enhances the charge transfer and interaction between the adatoms and graphene.