Journal of Nanomaterials & Molecular NanotechnologyISSN: 2324-8777

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.

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: shj@nuaa.edu.cn
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

international publisher, scitechnol, subscription journals, subscription, international, publisher, science

Track Your Manuscript

Awards Nomination

Associations

open access