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Database |
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(C60)nX
(X=Li+, Na+,
K+, Ca2+,
F-), Cl-), I-) and (C60)nYCl
(Y=Li, Na, K) clusters
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:
Table of (C60)nLi+ clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n Li+
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
|
-1.425121
|
2
|
C2v |
-2.480690
|
3
|
D3h |
-3.197857
|
4
|
C3v |
-4.063961
|
5
|
Cs |
-4.935797
|
6
|
C3v |
-5.839957
|
7
|
C2v |
-6.923045
|
8
|
C1 |
-7.796731
|
9
|
C1 |
-8.878101
|
10
|
C1 |
-9.904019
|
11
|
C1 |
-10.938862
|
12
|
C1 |
-12.038584
|
13
|
C2v |
-13.201811
|
Table of (C60)nNa+ clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n Na+
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
|
-0.989151
|
2
|
C2v |
-1.858032
|
3
|
C3v |
-2.794956
|
4
|
Td |
-3.740822
|
5
|
C3v |
-4.608511
|
6
|
C2v |
-5.479573
|
7
|
C2v |
-6.585755
|
8
|
Cs |
-7.460319
|
9
|
Cs |
-8.540714
|
10
|
C3v |
-9.568408
|
11
|
Cs |
-10.593302
|
12
|
Cs |
-11.688967
|
13
|
Cs |
-12.822800
|
Table of (C60)nK+ clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n K+
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
|
-0.716193
|
2
|
C2v |
-1.456328
|
3
|
C3v |
-2.333590
|
4
|
Td |
-3.362940
|
5
|
C3v |
-4.230639
|
6
|
C2v |
-5.101973
|
7
|
C2v |
-6.223458
|
8
|
Cs |
-7.098449
|
9
|
Cs |
-8.191296
|
10
|
C3v |
-9.203263
|
11
|
Cs |
-10.259355
|
12
|
Cs |
-11.345646
|
13
|
C3v |
-12.493364
|
Table of (C60)nCa2+ clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n Ca2+
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 on a label to obtain the
Cartesian coordinates of a minimum.
n
|
PG
|
Energy
|
1
|
Cinftyv
|
-4.06278
|
2
|
Dinftyh |
-6.82962
|
3
|
D3h |
-8.63953
|
4
|
Td |
-9.69459
|
5
|
C3v |
-10.65115
|
6
|
C2v |
-11.60481
|
7
|
C2v |
-12.76216
|
8
|
Cs |
-13.71017
|
9
|
C2v |
-14.84013
|
10
|
C3v |
-15.92627
|
11
|
Cs |
-16.98252
|
12
|
Cs |
-18.11441
|
13
|
Cs |
-19.27842
|
Table of (C60)nF- clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n F-
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 on a label to obtain the
Cartesian coordinates of a minimum.
n
|
PG
|
Energy
|
1
|
Cinftyv
|
-0.66462
|
2
|
C2v |
-1.36448
|
3
|
C3v |
-2.20825
|
4
|
Td |
-3.17601
|
5
|
C3v |
-4.04291
|
6
|
C3v |
-4.93218
|
7
|
C2v |
-6.03812
|
8
|
Cs |
-6.91238
|
9
|
Cs |
-8.00979
|
10
|
C1 |
-9.03597
|
11
|
Cs |
-10.10343
|
12
|
Cs |
-11.19379
|
13
|
C3v |
-12.33644
|
Table of (C60)nCl- clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n Cl-
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
|
-0.441597
|
2
|
C2v |
-1.028675
|
3
|
C3v |
-1.815608
|
4
|
C3v |
-2.677630
|
5
|
C4v |
-3.600066
|
6
|
Oh |
-4.862567
|
7
|
C3v |
-5.726910
|
8
|
C2v |
-6.608194
|
9
|
Cs |
-7.489959
|
10
|
Cs |
-8.633816
|
11
|
Cs |
-9.780566
|
12
|
C3v |
-10.928207
|
13
|
C2v |
-11.935413
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Table of (C60)nI- clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n I-
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 on a label to obtain the
Cartesian coordinates of a minimum.
n
|
PG
|
Energy
|
1
|
Cinftyv
|
-0.34475
|
2
|
C2v |
-0.88408
|
3
|
C3v |
-1.64977
|
4
|
C3v |
-2.50821
|
5
|
Cs |
-3.36564
|
6
|
Oh |
-4.39726
|
7
|
Cs |
-5.33089
|
8
|
C2v |
-6.25417
|
9
|
D3h |
-7.41426
|
10
|
C1 |
-8.29826
|
11
|
Cs |
-9.41384
|
12
|
Cs |
-10.53818
|
13
|
C2v |
-11.69736
|
fig2 Pictures of the structure of the ion coordination compounds.
fig3 Pictures of
the some relevant structures of (C60)nX complexes.
Diatomic molecules:
Table of (C60)nLiCl clusters
The energies and point groups
(PG) of the lowest energy minima of (C60)n LiCl
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
|
-7.079313
|
2
|
Cs |
-7.469329
|
3
|
Cs |
-8.113328
|
4
|
Cs |
-8.953198
|
5
|
C1 |
-9.796059
|
6
|
C2v |
-10.904327
|
7
|
Cs |
-11.754033
|
8
|
C2v |
-12.621317
|
9
|
C1 |
-13.670302
|
10
|
C1 |
-14.670302
|
11
|
C1 |
-15.763900
|
12
|
Cs |
-16.900254
|
13
|
Cs |
-17.960465
|
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
|
Table of (C60)nKCl clusters
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
|
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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