A metastable carbon nanotube with single, double, and triple bonds has been predicted from ab initio simulation. It results from the relaxation of an ideal carbon nanotube with chirality (2,1), without any potential barrier between the ideal nanotube and the new structure. Ten-membered carbon rings are formed by breaking carbon bonds between adjacent hexagons; eight-membered rings, already present in the ideal structure, become the smallest rings. This structure is stable in molecular dynamics simulations at temperatures up to 1000 K. Raman, infrared, and optical absorption spectra are simulated to allow its identification in the laboratory. The structure can be described as a double helical chain with alternating single, double, and triple bonds, where the chains are bridged by single bonds.

• Received 1 June 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.105501