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Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube

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Abstract

Structural, electronic, and electrical responses of the H-capped (6,0) zigzag single-walled aluminum nitride nanotube was studied under the parallel and transverse electric fields with strengths 0–140 × 10-4 a.u. by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using a locally modified version of the GAMESS electronic structure program. The dipole moments, atomic charge variations, and total energy of the (6,0) zigzag AlNNT show increases with increase in the applied external electric field strengths. The length, tip diameters, electronic spatial extent, and molecular volume of the nanotube do not significantly change with increasing electric field strength. The energy gap of the nanotube decreases with increases of the electric field strength and its reactivity is increased. Increase of the ionization potential, electron affinity, chemical potential, electrophilicity, and HOMO and LUMO in the nanotube with increase of the applied parallel electric field strengths shows that the parallel field has a much stronger interaction with the nanotube with respect to the transverse electric field strengths. Analysis of the parameters indicates that the properties of AlNNTs can be controlled by the proper external electric field.

Three-dimensional (3D) views of the (6,0) zigzag AlNNT under electric field effect

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Young Researchers Club, Islamshahr Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

  3. Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Golestan, Iran

    Masoumeh Moghimi

Authors
  1. Mohammad T. Baei
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  2. Ali Ahmadi Peyghan
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  3. Masoumeh Moghimi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Peyghan, A.A. & Moghimi, M. Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube. J Mol Model 18, 4477–4489 (2012). https://doi.org/10.1007/s00894-012-1440-1

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  • DOI: https://doi.org/10.1007/s00894-012-1440-1

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