Theoretical Investigation of Intercalation Ability of Small Molecules with Graphene

A theoretical investigation of two dimensional graphene intercalation was carried out using density functional theory (DFT) and semi empirical calculations. In the intercalation process methane, ethylene, tetrafluoroethylene (TFE), Thiophene were selected as intercalant. The intercalant of interest were selected according to its electron donating and accepting ability. The intercalation energy analysis suggested that methane and TFE intercalate with smaller graphene sheets without any restriction. Molecules with dipole moment can be intercalated supplying energy to the system with a higher strain. Intercalation of these molecules increase the metallic nature of graphene system.