Table - Putative global minima of (C60)N for N <= 150 with the Girifalco potential.
Click a number to obtain the Cartesian coordinates of the corresponding structure (xyz format, unit of distance is sigma*1.2)
Or click here for a tar file of all the structures. Click here for a link to the Cambridge Cluster Database for N <= 80.
I - icosahedron; D - decahedron; F - face-centered cubic; T - tetrahedron; cp - close packed;m (I, D, F, T) means the size of the basic tetrahedron; "+" means a small anti layer. See Ref. [3] for more details.
N |
Motif
|
Energy /ε
|
Ref.
|
|
N |
Motif
|
Energy /ε
|
Ref. |
13a
|
2I
|
-38.19422
|
1
|
|
81
|
cp
|
-363.39167
|
3 |
13b
|
3D
|
-37.82724
|
|
|
82
|
5D
|
-367.95573
|
3 |
13c
|
cp
|
-37.18261
|
|
|
83
|
cp
|
-372.93606
|
3 |
13d
|
5F
|
-37.17560
|
|
|
84
|
cp
|
-377.46702
|
3 |
14
|
3D
|
-41.96327
|
1
|
|
85
|
cp
|
-382.74932
|
3 |
15
|
3D
|
-46.12082
|
1
|
|
86
|
cp
|
-388.96742
|
3 |
16
|
3D
|
-50.27908
|
1
|
|
87
|
cp
|
-393.45342
|
3 |
17
|
3D
|
-54.43807
|
1
|
|
88
|
cp
|
-398.51391
|
3 |
18
|
3D
|
-58.61860
|
1
|
|
89
|
7T
|
-403.19843
|
3 |
19
|
3D
|
-62.69319
|
1
|
|
90
|
7T
|
-408.48626
|
3 |
20
|
3D
|
-66.76531
|
1
|
|
91
|
6T
|
-414.78707
|
3 |
21
|
3D
|
-70.94720
|
1
|
|
92
|
6T
|
-419.02258
|
3 |
22
|
3D+
|
-75.10984
|
1
|
|
93
|
cp
|
-424.29729
|
3 |
23
|
3D+
|
-79.94459
|
1
|
|
94
|
cp
|
-429.58114
|
3 |
24
|
cp
|
-84.15632
|
1
|
|
95
|
6D
|
-435.25097
|
3 |
25
|
3D+
|
-88.65488
|
1
|
|
96
|
6D
|
-439.64423
|
3 |
26
|
cp
|
-93.64506
|
1
|
|
97
|
6D
|
-445.12137
|
3 |
27
|
cp
|
-97.79501
|
1
|
|
98
|
6T
|
-450.80553
|
3 |
28
|
3D+
|
-102.00457
|
1
|
|
99
|
6D
|
-456.48250
|
3 |
29
|
4D
|
-106.76009
|
1
|
|
100
|
6T
|
-462.47150
|
3 |
30
|
4D
|
-111.01253
|
2
|
|
101
|
6D
|
-468.14156
|
3 |
31
|
4D
|
-116.18632
|
1
|
|
102
|
6D
|
-472.53236
|
3 |
32
|
4D
|
-120.40840
|
1
|
|
103
|
6D
|
-477.78639
|
3 |
33
|
4D
|
-125.64079
|
1
|
|
104
|
6D
|
-483.04604
|
3 |
34
|
4D
|
-129.85597
|
1
|
|
105
|
6D
|
-487.43349
|
3 |
35
|
4D
|
-135.08309
|
1
|
|
106
|
6D
|
-492.68505
|
3 |
36
|
4D
|
-139.28793
|
1
|
|
107
|
6D
|
-497.94228
|
3 |
37
|
4D
|
-144.50652
|
1
|
|
108
|
6D
|
-504.11629
|
3 |
38
|
7F
|
-150.57142
|
1
|
|
109
|
6D
|
-508.52965
|
3 |
39
|
7F
|
-154.73966
|
1
|
|
110
|
6D
|
-513.79794
|
3 |
40
|
7F
|
-158.90827
|
1
|
|
111
|
6D
|
-519.07223
|
3 |
41
|
7F+
|
-163.30689
|
1
|
|
112
|
6D
|
-525.25152
|
3 |
42
|
7F+
|
-167.54706
|
1
|
|
113
|
6D
|
-530.65554
|
3 |
43
|
cp
|
-172.72057
|
1
|
|
114
|
6D
|
-535.03806
|
3 |
44
|
cp
|
-176.98163
|
1
|
|
115
|
6D
|
-540.28593
|
3 |
45
|
cp
|
-182.23770
|
1
|
|
116
|
7T
|
-546.18650
|
3 |
46
|
cp
|
-186.57956
|
1
|
|
117
|
6D
|
-551.78912
|
3 |
47
|
cp
|
-191.67458
|
1
|
|
118
|
6D
|
-556.19588
|
3 |
48
|
4D+
|
-197.42965
|
1
|
|
119
|
6D
|
-561.45971
|
3 |
49
|
4D+
|
-201.67320
|
1
|
|
120
|
cp
|
-567.18749
|
3 |
50
|
cp
|
-207.66680
|
1
|
|
121
|
6D
|
-572.92263
|
3 |
51
|
cp
|
-211.93865
|
1
|
|
122
|
6D
|
-578.30520
|
3 |
52
|
cp
|
-217.20635
|
1
|
|
123
|
6D
|
-582.67900
|
3 |
53
|
cp
|
-221.47836
|
1
|
|
124
|
11F+
|
-588.26419
|
3 |
54
|
5D
|
-226.78155
|
1
|
|
125
|
7T
|
-593.87840
|
3 |
55
|
5D
|
-231.07316
|
1
|
|
126
|
6D
|
-599.43738
|
3 |
56
|
5D
|
-236.31745
|
1
|
|
127
|
6D
|
-603.83666
|
3 |
57
|
5D
|
-241.56727
|
1
|
|
128
|
11F+
|
-609.36823
|
3 |
58
|
4T
|
-246.29744
|
1
|
|
129
|
6D
|
-614.36181
|
3 |
59
|
5T
|
-252.34541
|
1
|
|
130
|
6D
|
-620.56945
|
3 |
60
|
5T
|
-256.54382
|
1
|
|
131
|
6D
|
-625.93052
|
3 |
61
|
8F
|
-261.61957
|
1
|
|
132
|
11F
|
-630.46268
|
3 |
62
|
5T
|
-265.93257
|
2
|
|
133
|
6D
|
-635.52924
|
3 |
63
|
5D
|
-271.27774
|
1
|
|
134
|
7T
|
-641.57421
|
3 |
64
|
5D
|
-277.44388
|
1
|
|
135
|
6D
|
-647.06070
|
3 |
65
|
5D
|
-281.76524
|
1
|
|
136
|
11F
|
-651.56821
|
3 |
66
|
5D
|
-286.97355
|
1
|
|
137
|
cp
|
-657.04688
|
3 |
67
|
5D
|
-292.19006
|
1
|
|
138
|
cp
|
-661.97084
|
3 |
68
|
8F+
|
-296.74668
|
1
|
|
139
|
6D
|
-668.19136
|
3 |
69
|
5D
|
-301.72964
|
1
|
|
140
|
6D
|
-673.52303
|
3 |
70
|
5D
|
-307.08892
|
1
|
|
141
|
cp
|
-678.35133
|
3 |
71
|
5D
|
-313.26322
|
1
|
|
142
|
6D
|
-683.76697
|
3 |
72
|
5D
|
-317.52213
|
1
|
|
143
|
cp
|
-689.99901
|
3 |
73
|
5D
|
-322.78073
|
1
|
|
144
|
6D
|
-694.71108
|
3 |
74
|
5D
|
-328.21873
|
1
|
|
145
|
6D
|
-700.01089
|
3 |
75
|
5D
|
-334.39505
|
1
|
|
146
|
6D
|
-706.32072
|
3 |
76
|
5D
|
-338.63307
|
1
|
|
147
|
cp
|
-711.09825
|
3 |
77
|
5D
|
-343.87696
|
1
|
|
148
|
6D
|
-715.81139
|
3 |
78
|
5D
|
-348.11241
|
1
|
|
149
|
cp
|
-721.28425
|
3 |
79
|
cp
|
-353.84742
|
1
|
|
150
|
7D
|
-726.31754
|
3 |
80
|
cp
|
-358.12173
|
1
|
|
|
|
|
|
References:
[1]J.P.K. Doye, D. J. Wales, The structures of (C60)N clusters. Chem. Phys. Lett., 262, 167-174 (1996).
[2] W.S. Cai, Y. Feng, X.G. Shao, Z.X. Pan, Global optimization of (C60)N molecular clusters. Chem. Phys. Lett., 359, 27-34 (2002).
[3] L.J. Cheng, W.S. Cai, X.G. Shao, Geometry optimization and Conformational analysis of (C60)N clusters using a dynamic lattice searching method. ChemPhysChem, 6, 261-266 (2005).