Ab Initio Study of the Electronic Structure of Hydrogenated (3,3) and (4,4) Single-Wall Carbon Nanotubes

Journal of Industrial Engineering Research, Vol. 1(4), Pages: 23-27, July 2015

5 Pages Posted: 6 Jul 2017

See all articles by Manar Obaid

Manar Obaid

University of Babylon

Hamad Jappor

University of Babylon

Date Written: July 16, 2015

Abstract

We have studied the electronic structures of pristine and hydrogenated armchair (3,3) and (4,4) SWCNTs using (DFT/B3LYP) with 6-31 basis set. The obtained results show that the energy gap of hydrogenated SWCNTs is larger than those of pristine. Also, ionization potential and electron affinity of hydrogenated CNTs less than that for the pristine tube. Furthermore, The Fermi energy of hydrogenated CNTs smaller than pristine nanotube. The addition of hydrogen causes the distribution of charge along the length of the nanotube. Finally, the addition of hydrogen causes an increase in the highest number of DOS in the conduction and valence bands.

Keywords: B3LYP, Electronic Structure, Hydrogenated Carbon Nanotubes

Suggested Citation

Obaid, Manar and Jappor, Hamad, Ab Initio Study of the Electronic Structure of Hydrogenated (3,3) and (4,4) Single-Wall Carbon Nanotubes (July 16, 2015). Journal of Industrial Engineering Research, Vol. 1(4), Pages: 23-27, July 2015. Available at SSRN: https://ssrn.com/abstract=2796655

Manar Obaid

University of Babylon

Hillah
Iraq

Hamad Jappor (Contact Author)

University of Babylon ( email )

Hillah
Iraq

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