Atomistic processes of C nanotube semiconductor-metal intramolecular junction formation were investigated by using tight-binding molecular dynamics simulations and first-principles total energy calculations. It was shown that the junctions could be formed by reconstruction of vacancy clusters through a series of generalized Stone-Wales transformations. The simulations suggested a mechanism for the synthesis of C nanotube semiconductor-metal intramolecular junctions with specific locations and controlled sizes and show the possibility of application to nano-electronic devices. The simulation study also provided a microscopic explanation of superplastic deformation in single-wall C nanotubes.

Formation of Carbon Nanotube Semiconductor-Metal Intramolecular Junctions by Self-Assembly of Vacancy Defects. G.D.Lee, C.Z.Wang, J.Yu, E.Yoon, N.M.Hwang, K.M.Ho: Physical Review B, 2007, 76[16], 165413 (5pp)