The energies and point groups of the lowest energy minima of (C60)N modelled by the Girifalco potential found for N<81.

The unit of energy is the pair well depth (3218.43K) and the unit of distance is the Lennard-Jones sigma for C-C interactions (3.469 Angstrom).

Click on a label to obtain the Cartesian coordinates of a minimum.
Or click here for a tar file of all the points.

(C60)N Clusters
N EnergyN EnergyN Energy
3D3h-3.000000 29C2v-106.760037 55C2v-231.073017
4Td-6.000000 +30Cs-111.012470 56Cs-236.317308
5D3h-9.022451 31C2v-116.186254 57C2v-241.567120
6Oh-12.196650 32C1-120.408337 *58D3h-246.297266
7D5h-16.004323 33C2v-125.640724 59Td-252.345258
8Cs-19.069156 34C1-129.855897 60Cs-256.543669
9C2v-22.914618 35C2v-135.083018 61C3v-261.619413
10C3v-26.536760 36C1-139.287851 +62Cs-265.932406
11Cs-30.190516 37C2v-144.506435 63Cs-271.277562
12Cs-34.084330 38Oh-150.571337 64C2v-277.443703
13Ih-38.194164 39C4v-154.739577 65C2v-281.765054
14C2v-41.963248 40C2v-158.908183 66Cs-286.973357
15C2v-46.120798 41C3v-163.306803 67C2v-292.189870
16C2v-50.279060 42Cs-167.546965 68C3v-296.746495
17C2v-54.438051 *43Cs-172.720476 69C1-301.729446
18D5h-58.618575 *44C1-176.981537 70Cs-307.088717
19C2v-62.693166 *45Cs-182.237602 71C2v-313.263013
20C2v-66.765737 *46Cs-186.579452 72C1-317.521924
21Cs-70.947169 *47C3v-191.674476 73Cs-322.780515
22C1-75.109809 *48C2v-197.429522 74C5v-328.218513
23Cs-79.944552 *49Cs-201.673075 75D5h-334.394832
24C2v-84.156277 *50D3h-207.666682 76Cs-338.632849
25C3v-88.654828 *51Cs-211.938532 77C2v-343.876729
26D3h-93.645015 *52C2v-217.206226 78C1-348.112171
27Cs-97.794962 *53Cs-221.478601 *79D3h-353.847197
28Cs-102.004511 54C2v-226.781407 *80Cs-358.121506

All the above results are reported in: J.P.K. Doye and D.J. Wales, Chem. Phys. Lett., 262, 167-174 (1996) except those marked by *, which were subsequently located by the same authors, and those marked by +, which were found by Cai et al. (Chem. Phys. Lett. 359, 27-34 (2002)).

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J. Doye © 1997