Papers by Keyword: Bend Junction

Abstract: The coalescence of the fullerenes encapsulated in the host single-walled carbon nanotube (SWNT) with bend junction is explored theoretically by energy driven kinetic Monte Carlo (EDKMC) method. Despite the lower productivity of successful coalescence (with clear identified chiralitys), there is still a possibility to form the inner tube with bend junction which can copy the separated pentagon and heptagon from the host tube exactly with the chiralitys at the two sides clearly identified. The statistic to ~20 successfully coalesced inner tubes with bend junctions shows that the chiral angle differences (CAD) between the two sides > 20 ^o, which is determined by the minimization of the formation energies of the junctions. Therefore, the chirality distribution of the inner tube may be effectively narrowed by tuning the CAD of the bend host tube, which may provide an alternative way to the application of specific control to the chiralitys.

Abstract: Carbon nanotubes (CNTs) have been attracting attention because of their prominent mechanical and electronic properties. In this study, we investigate the deformation of a single-walled carbon nanotube (SWCNT) with a bend junction using atomistic modeling with Brenner potential to analyze strain concentration caused by macroscopic tube shape and microscopic interatomic bond structure. The simulation model consists of (8,8) and (14,0) CNTs connected with a flexion angle of 30 degrees. For geometric reasons five and seven-membered rings are introduced at the inside and outside of the bend junction. After the structure under no external load is determined, tensile load is applied to the model. Then, we analyze the strain concentration at the bend junction, and high tensile strain is observed at the inside of the bend junction. The strain at the seven-membered ring at the inside of the bend junction has higher strain compared to the neighboring rings due to the microscopic effect.