First-principles plane-wave calculations were first used to optimize the structure of single-walled C nanotubes with a double vacancy under 0, 3 and 6% strain. Then, the single-particle Green’s function method was used to calculate their transport properties. It was found that different strains caused different local structures near to the defect, which changed the transmission function around the Fermi energy. The conductance tended to be maximized under ~3% strain.

First-Principles Study for Transport Properties of Armchair Carbon Nanotubes with a Double Vacancy Under Strain. Z.Li, C.Y.Wang, X.Zhang, S.H.Ke, W.Yang: Journal of Applied Physics, 2008, 103[11], 113714