Coalescence of the Fullerenes in SWNT with Bend Junction

摘要

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 °, 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.