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
Date Written: July 16, 2015
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
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