FIREBALL, nitrogen, single-walled carbon nanotubes, electronic properties
We present calculations for possible configurations of nitrogen-containing single-walled carbon nanotubes and their electronic properties obtained with the ab initio tight-binding FIREBALL method. It is found that nitrogen atoms can be energetically incorporated into the carbon network in three forms: Substitution, substitution with formation of a vacancy structure, and chemical adsorption. The different forms exhibit different local densities of states near the Fermi levels, which might suggest a potential method to control the electronic properties of nitrogen-doped carbon nanotubes
Original Publication Citation
Zhao, Mingwen, Yueyuan Xia, James P. Lewis, and Ruiqin Zhang."First-principles calculations for nitrogen-containing single-walled carbon nanotubes." Journal of Applied Physics 94 (23): 2398-242.
BYU ScholarsArchive Citation
Lewis, James P.; Zhao, Mingwen; Xia, Yueyugan; and Zhang, Ruiqin, "First-principles calculations for nitrogen-containing single-walled carbon nanotubes" (2003). Faculty Publications. 482.
Physical and Mathematical Sciences
Physics and Astronomy
© 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Applied Physics and may be found at http://link.aip.org/link/?JAPIAU/94/2398/1
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