What if you stretch a carbon nanotube?

• Tube: (4,4) tube, 5 unit cells, one Stone-Wales defect (80 atoms)
• Temperature: 1500.0 K
• Time step: 1 hbar/eV
• Iterations: 200000
• Propagation time: 200000.000 hbar/eV (131.640 ps)
• Lattice constant: (12.369440, 20.615692) Ang
• Velocity: 0.062643 Ang/ps

Note that the wire doesn not always break at the defect!

• run.1: Temperature, Pot. energy, Movie, Tube breaks.
• run.2: Temperature, Pot. energy, Movie, Tube breaks.
• run.3: Temperature, Pot. energy, Movie, Tube breaks.
• run.4: Temperature, Pot. energy, Movie, Double wire, then 6 atom wire (does not break).
• run.5: Temperature, Pot. energy, Movie, Tube breaks.
• run.6: Temperature, Pot. energy, Movie, Tube breaks.
• run.7: Temperature, Pot. energy, Movie, Tube breaks.
• run.8: Temperature, Pot. energy, Movie, Tube breaks.
• run.9: Temperature, Pot. energy, Movie, Five atom wire (does not break).
• run.10: Temperature, Pot. energy, Movie, Long double wire (does not break).

preso da: www.tddft.com