Geometrical Deformation and Electronic Structures of One Hexagonal Graphene under External Electric Field

Geometrical Deformation and Electronic Structures of One Hexagonal Graphene under External Electric Field

By using QMD (Quantum-molecular Dynamics) method, as well as DFT (Density Function Theory) at B3LYP/6-31G* level, geometrical deformation, failure and electronic structures of one hexagonal graphene under external electric field were investigated. Effects of electric field direction on the electrically-induced deformation, polarization-charge distribution, dipole moment and FMOs (Frontier Molecular Orbitals) of the graphene were discussed. It is found that electrically-induced deformation and failure are easier to occur to graphene under armchair-direction field than under zigzag-direction field; under external electric field, the chemical stability of graphene becomes worse, but at the same electric field intensity graphene under zigzag-field has better chemical stability than under armchair-field; under electric field, the chemically active sites transfer into two ends of graphene, where external electric potential is highest and lowest, respectively.