▎ 摘　　要

Structural and electronic properties of adsorption of single fluorine molecular (F-2) on graphene and between bilayer graphene were investigated using first-principles DFT calculations. The broken symmetry of graphene layers because of charge transfer between adsorbate and substrate and existence of sp(2) and sp(3) orbitals Of C-C and C-F bonds introduces the energy gap whose magnitude of gap opening depends strongly on its atomic arrangement of adsorbate relative to surface. We demonstrate that fluorine can be adsorbed on graphene with two types of chemisorption and physisorption mechanism with regard to its atomic configuration on substrate, both in-plane and out-of-plane molecular orientation. Significant property found for the adsorption of fluorine molecule between bilayer graphene is the existence of linear behavior between dipole moment and energy gap. Electronic properties of this adsorption suggest that with inducing and controlling of band gap of graphene layers the choice of functionalized graphene can be applied for future nanoelectronic devices.