Journal of Nanomaterials & Molecular NanotechnologyISSN: 2324-8777

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Research Article, J Nanomater Mol Nanotechnol Vol: 1 Issue: 2

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

Haijun Shen*
School of Aeronautics and Applied Mechanics, Tongji University, Shanghai, 200092, China
Corresponding author: Haijun Shen
School of Aeronautics and Applied Mechanics, Tongji University, Shanghai, 200092, China
E-mail: [email protected]
Received: November 05, 2012 Accepted: December 10, 2012 Published: December 14, 2012
Citation: Shen H (2012) Geometrical Deformation and Electronic Structures of One Hexagonal Graphene under External Electric Field. J Nanomater Mol Nanotechnol 1:2. doi:10.4172/2324-8777.1000104

Abstract

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.

Keywords: QMD; Graphene; Geometrical deformation; Electronic structures; External electric field

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