Structural evolution of [2+1] cycloaddition derivatives of single-wall carbon nanotubes: From open structure to closed three-membered ring structure with increasing tube diameter

By using density functional theory calculations, it is found that the [2 + 1] cycloaddition derivatives of armchair (m,m) single-wall carbon nanotube (SWNT) evolve from open structure to closed three-membered ring structure as m > 11 for NH addition, m > 10 for O and CH2 additions, and m > 5 for SiH2 addition. The diameter upper limit of the opening of the sidewall of SWNTs upon [2 + I] cycloaddition is predicted to be about 15 A. (c) 2005 Elsevier B.V. All rights reserved.Chemistry, PhysicalSCI(E)20ARTICLE1-3255-25772