(C60)nX
(X=Li+, Na+,
K+, Ca2+,
F-), Cl-), I-) and (C60)nYCl
(Y=Li, Na, K) clusters
We model the clusters by a
Girifalco potential for the C60 intermolecular potential
along with a polarization potential,
which depends on the first non-vanishing C60 multipole
polarizabilities.
Ions:
fig2
Pictures of the structure of the ion coordination compounds.
fig3
Pictures of
the some relevant structures of (C60)nX complexes.
Diatomic molecules:
fig5
Pictures of the structure of the
alkali chloride coordination compounds.
fig6
Pictures of
the some relevant structures of (C60)nYCl
complexes.
Points files for each
minimum are
accessible from the Tables.
The work described on the above pages has been published in
- J.
Hernández-Rojas, J. Bretón, J.M. Gomez Llorente and D.J.
Wales, J. Chem. Phys. 121, 12315, (2004)
Lowest-energy
structures of (C60)nX (X=Li+,
Na+,K+,Cl-) and
(C60)nYCl (Y=Li,Na,K)
clusters for n≤13
If you can improve on any of the results given in these pages email me,
and I will update the database.
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Cambridge Cluster Database.
J. Doye © 1996
