First-Principle Calculations of Electronic Structure of the (3,3), (4,4), (5,0) and (6,0) Single-Wall Carbon Nanotubes

Journal of Industrial Engineering Research, 1(4) July 2015, Pages: 28-32

5 Pages Posted: 10 Jul 2017

See all articles by Hamad Jappor

Hamad Jappor

University of Babylon

Manar Obaid

University of Babylon

Date Written: July 16, 2015

Abstract

On the basis of density functional theory, we study the electronic structures of (3,3), (4,4), (5, 0) and (6, 0) SWCNTs. The results show that the cohesive energy of armchair tubes are larger than those of zigzag ones. The calculated band gap of (4,4) is smaller than those of other tubes. Moreover, the band gap for armchair tubes are smaller than those of zigzag. The variation of ionization potential, electron affinity, and Fermi energy level as the number of atoms in the tube grows up. This curve fluctuates strongly because of the change in size that produce different surfaces with different properties. The IP is larger than the EA, as is the normal situation for molecules. The highest number of degenerate states in the conduction and valence bands are about as follow: 7, 9, 9, and 7 for (3,3), (4,4), (5,0) and (6,0) CNTs, respectively.

Keywords: DFT, electronic structure, single-wall carbon nanotubes

Suggested Citation

Jappor, Hamad and Obaid, Manar, First-Principle Calculations of Electronic Structure of the (3,3), (4,4), (5,0) and (6,0) Single-Wall Carbon Nanotubes (July 16, 2015). Journal of Industrial Engineering Research, 1(4) July 2015, Pages: 28-32. Available at SSRN: https://ssrn.com/abstract=2796656

Hamad Jappor (Contact Author)

University of Babylon ( email )

Hillah
Iraq

Manar Obaid

University of Babylon

Hillah
Iraq

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