Structures and energetics of lithium adatom and its dimer on graphene-a DFT study

Significant charge transfer (∼0.388e) from Li adatom to graphene will induce electric dipole moments in the adatom/graphene system. We also calculated DOS for the stable Li -graphene system. The Fermi energy is seen to lie above the Dirac point inside the conduction band indicating that appreciable electrons are transferred from the Li adatom to the graphene sheet. We also noticed that the adsorption of Li adatom/dimer on graphene causes very little distortion to the graphene lattice.