Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes. Academic Article

abstract

• The reaction of C2 with growing single-wall carbon nanotubes of different chiralities is investigated using density functional theory. It is found that the energy of the frontier orbitals for (5,5) and (6,6) armchair carbon nanotubes exhibits periodic behavior with an increasing number of carbon atoms in the nanotube. Such periodic behavior induces oscillations in the reaction energy released by adsorption of C2 to the nanotube open edge. In contrast, the energy of the frontier orbitals of the (6,5) chiral tube remains constant as the number of C atoms increases, and the same stability is observed in the adsorption energy. It is suggested that this may be one of the reasons for the low percent of armchair single-wall carbon nanotubes found in the experimental synthesis.

authors

• Balbuena, Perla

published proceedings

• J Phys Chem A

author list (cited authors)

• Zhao, J., & Balbuena, P. B.

citation count

• 13

complete list of authors

• Zhao, Jin||Balbuena, Perla B

publication date

• March 2006

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)
• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics
• 7 Affordable And Clean Energy

PubMed Central ID

• 16494388

Digital Object Identifier (DOI)

• 10.1021/jp0570418

start page

• 2771

end page

• 2775

volume

• 110

issue

• 8

URL

• http://dx.doi.org/10.1021/jp0570418

user-defined tag

• 7 Affordable and Clean Energy