Observation and modeling of single-wall carbon nanotube bend junctions

Single-wall carbon nanotube (SWNT) bends, with diameters from ∼1.0 to 2.5 nm and bend angles from 18° to 34°, are observed in catalytic decomposition of hydrocarbons at 600–1200 °C. An algorithm using molecular dynamics (MD) simulation techniques is developed to model these structures that are considered to be SWNT junctions formed by topological defects (i.e., pentagon-heptagon pairs). The algorithm is used to predict the tube helicities and defect configurations for bend junctions using the observed tube diameters and bend angles. The number and arrangement of the defects at the junction interfaces are found to depend on the tube helicities and bend angle. The structural and energetic calculations using the Brenner potential show a number of stable junction configurations for each bend angle with the 34° bends being more stable than the others. Tight-binding calculations for local density of state and transmission coefficients are carried out to investigate electrical properties of the bend junctions.