物理化学学报 >> 2009, Vol. 25 >> Issue (11): 2343-2349.doi: 10.3866/PKU.WHXB20091105

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电场对(4, 0)Zigzag模型单壁碳纳米管的影响

FARMANZADEH Davood, AMIRAZAMI Abolfazl   

  1. Department of Physical and Inorganic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, I. R. Iran
  • 收稿日期:2009-04-14 修回日期:2009-08-13 发布日期:2009-10-28
  • 通讯作者: FARMANZADEH Davood E-mail:d.farmanzad@umz.ac.ir

Electric Field Dependence of (4, 0) Zigzag Model Single-Walled Carbon Nanotube

FARMANZADEH Davood, AMIRAZAMI Abolfazl   

  1. Department of Physical and Inorganic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, I. R. Iran
  • Received:2009-04-14 Revised:2009-08-13 Published:2009-10-28
  • Contact: ARMANZADEH Davood E-mail:d.farmanzad@umz.ac.ir

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摘要：

The structural and electronic properties of a (4, 0) zigzag single-walled carbon nanotube (SWCNT) under parallel and transverse electric fields with strengths of 0-1.4×10-2 a.u. were studied using the density functional theory (DFT) B3LYP/6-31G* method. Results show that the properties of the SWCNT are dependent on the external electric field. The applied external electric field strongly affects the molecular dipole moments. The induced dipole moments increase linearly with increase in the electrical field intensities. This study shows that the application of parallel and transverse electric fields results in changes in the occupied and virtual molecular orbitals (MOs) but the energy gap between the highest occupied MO (HOMO) and the lowest unoccupied MO (LUMO) of this SWCNT is less sensitive to the electric field strength. The electronic spatial extent (ESE) and length of the SWCNT show small changes over the entire range of the applied electric field strengths. The natural bond orbital (NBO) electric charges on the atoms of the SWCNT show that increase in the external electric field strength increases the separation of the center of the positive and negative electric charges of the carbon nanotube.

关键词: Single-walled carbon nanotube, Parallel and perpendicular electric field, Dipole moment, Density functional theory, B3LYP

Abstract:

The structural and electronic properties of a (4, 0) zigzag single-walled carbon nanotube (SWCNT) under parallel and transverse electric fields with strengths of 0-1.4×10-2 a.u. were studied using the density functional theory (DFT) B3LYP/6-31G* method. Results show that the properties of the SWCNT are dependent on the external electric field. The applied external electric field strongly affects the molecular dipole moments. The induced dipole moments increase linearly with increase in the electrical field intensities. This study shows that the application of parallel and transverse electric fields results in changes in the occupied and virtual molecular orbitals (MOs) but the energy gap between the highest occupied MO (HOMO) and the lowest unoccupied MO (LUMO) of this SWCNT is less sensitive to the electric field strength. The electronic spatial extent (ESE) and length of the SWCNT show small changes over the entire range of the applied electric field strengths. The natural bond orbital (NBO) electric charges on the atoms of the SWCNT show that increase in the external electric field strength increases the separation of the center of the positive and negative electric charges of the carbon nanotube.

Key words: Single-walled carbon nanotube, Parallel and perpendicular electric field, Dipole moment, Density functional theory, B3LYP