Abstract. We have used density functional pseudopotential calculations and molecular dynamics to predict new carbon structures of high stability. The new phases are strongly bound and involve the smallest radius nanotubes. It was found that it is possible to covalently link smallest/larger, smallest/smallest radius nanotubes together as well as larger nanotube/C₂₀ 1D-chains, resulting in extremely large interlinkage and consequent increase in the resistance to slippage. This procedure may enable the construction of extremely stiff nanotube bundles capable of making full use of the tensile properties of individual nanotubes, while enhancing the crystallinity of the material. Some of the carbon allotropes studied are the lowest energy non-diamond sp³ hybridized structures ever found.

Print publication: Issue 49 (15 December 2004)
Received 24 May 2004, in final form 14 October 2004
Published 26 November 2004