6.11 ps
6.17 ps
6.22 ps
6.23 ps
6.88 ps
9.48 ps
11.39 ps
11.41 ps
11.60 ps
13.04 ps
one T-5-ring
moves
inside
one T-5/7-ring &
two B-5/7 rings
C2 attaches 7 ring,
giving 7/7-combo
C2 attaches 7 ring,
giving 7/7-combo
then 12-ring
12-ring collapses
to 5/6/5 combo
Neighboring 12-ring collapses
to 5/6/5 combo
DFTB/MD on SWNT
with QM
potential:
(5,5) 7.5 Å, 3000 K
(II)