The energies and point groups (PG) of the lowest energy minima of (C60)n KCl found for n≤13.
The unit of energy is in eV and the unit of distance is the effective radius Rf (Rf=4.75 Angstrom).
Click here for the global minima in xyz format.
| n |
PG |
Energy |
| 1 |
Cinftyv |
-5.358930 |
| 2 |
Cs | -5.812063 |
| 3 |
Cs | -6.520181 |
| 4 |
Cs | -7.356447 |
| 5 |
C1 | -8.197268 |
| 6 |
C3v | -9.236732 |
| 7 |
Cs | -10.136848 |
| 8 |
Cs | -11.037578 |
| 9 |
C1 | -12.076901 |
| 10 |
C1 | -13.078651 |
| 11 |
C1 | -14.097773 |
| 12 |
C3v | -15.232349 |
| 13 |
C1 | -16.435375 |
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