Table of (C60)nNaCl clusters

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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J. Doye © 1997