S1
S2
S3
S4
S5
0.0
20.0
10.0
5.0
45.0
1.2
3.5
8.1
15.1
t [ps]
3.7
20.6
33.5
16.5
44.1
46.8
15.4
15.0
2.8
11.5
19.9
…
…
…
…
19/37/11
23/50/12
20/32/11
29/54/15
17/32/8
20/34/11
24/52/14
19/36/7
25/57/15
0/0/0
0.6
…
7.2
…
10.0
…
14.5
…
23.0
…
C146+17C
C145+0C
C185+7C
C186+0C
C147+29C
C131+0C
C208+0C
C208+0C
C124+39C
Very expensive
calculations! Continued to 100 ps without
much further size reduction.
Continued heating of Snz underway.
Continued heating of successful “S”-type (high
density) “Size-Down”
trajectories (old) - Smalley’s shrink-wrap-like
G. Zheng, S. Irle, K. Morokuma, JCP 122, 014708
(2004)