Abstract
Ultra-thin single-walled carbon nanotubes can be welded by heating to form molecular multi-terminal junctions at elevated temperatures without initially introducing structural defects such as vacancies and interstitials. This was demonstrated by classical molecular dynamics simulations with an empirical Brenner II potential and quantum mechanics calculation with PM3. The dynamic formation pathway of the junctions between crossed nanotube pairs was simulated. Junctions were established by forming intertube sp(3)-related covalent bonds and breaking of bonds in original nanotubes. The final configuration of junctions depends on the chirality of the crossed tube pairs and reaction temperature. Junction formation from nanotubes with larger diameters requires higher temperature.
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