Zeitschrift für Nanomaterialien und molekulare Nanotechnologie

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

Haijun Shen

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.