Effect of nanotube length on the aromaticity of single-wall carbon nanotubes Academic Article

abstract

• Density functional theory is used to determine nucleus-independent chemical shift (NICS), an index of local aromaticity, of rings composing single-wall carbon nanotubes of various chiralities and approximately the same diameter as a function of their length. The NICS values of rings in (6, 5) nanotubes do not change much with the tube length, whereas those in nanotubes (5, 5) and (7, 5) change periodically, and the ones in (9, 1) nanotubes change dramatically at certain points. Except for a few special cases of nanotube (9, 1), it is found that two aromaticity criteria, the NICS value and the ring formation energy, agree very well for the first ring at the open end of the tube. 2008 American Chemical Society.

authors

• Balbuena, Perla

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY C

author list (cited authors)

• Zhao, J., & Balbuena, P. B.

citation count

• 17

complete list of authors

• Zhao, Jin||Balbuena, Perla B

publication date

• March 2008

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Physical Chemistry C  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry
• 40 Engineering
• 4001 Aerospace Engineering
• 4018 Nanotechnology

Digital Object Identifier (DOI)

• 10.1021/jp075742u

start page

• 3482

end page

• 3488

volume

• 112

issue

• 10

URL

• http://dx.doi.org/10.1021/jp075742u