The energies and point groups (PG) of the lowest energy minima of (C60)n NaCl 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 |
-6.076697 |
| 2 |
C2v | -6.522985 |
| 3 |
C3v | -7.211309 |
| 4 |
C3v | -8.046294 |
| 5 |
Cs | -8.886219 |
| 6 |
C3v | -10.073375 |
| 7 |
Cs | -10.922216 |
| 8 |
Cs | -11.788440 |
| 9 |
C1 | -12.749256 |
| 10 |
Cs | -13.795868 |
| 11 |
Cs | -14.931478 |
| 12 |
C3v | -16.068520 |
| 13 |
C1 | -17.123276 |
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