Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is © The Owner Societies 2013
Supplemental Material: Al3- Calculations and Comparison with Literature Values
Here, our results for Al3- are compared to the most detailed literature values
available. Table S1 shows the bond lengths, bond angles, and vibrational frequencies
calculated by Truhlar et al. for the ground state of Al3-. The PBE0 hybrid density and the
6-311+G(3d2f) basis set were used, as they were previously found to best reproduce
experimental data. The symmetry of the cluster was identified as D3h.
Table S1
Results of Truhlar et al. on the ground state of Al3-. Bond lengths, bond
angles, and vibrational frequencies are shown.
Al3-
Bond Lengths (Å)
Bond Angles
v1
v2
v3
2.508
60°
373
246
246
The results of our calculations using the PBE0 hybrid density functional and the
6-311+G(3d1f) basis set are shown in Figure S1. The ground state of the cluster has D3h
symmetry, as found by Truhlar et al. The bond length we calculated of 2.509 is very close
to the value obtained by Truhlar et al., and the bond angle of 60° is identical to their
result. The vibrational frequencies we calculated are 374, 247, and 246 cm-1, reproducing
the values found by Truhlar et al. quite well. Small discrepancies in the bond lengths and
vibrational frequencies are due to the fact that computational limits restricted our
calculations to employ a basis set with one less f function. Table S2 provides the atomic
coordinates obtained from the Gaussian 03 output file.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
This journal is © The Owner Societies 2013
Figure S1
Results of our calculations on the ground state of Al3-. Bond lengths (in
units of Angstroms), bond angles, and vibrational frequencies (in units of cm-1 with
corresponding snapshots of the vibrations) are shown.
Table S2
Cartesian coordinates (in units of Angstroms) for the three aluminum
centers as obtained from the Gaussian 03 output file.
Center
Atomic
Number Number
Coordinates (Angstroms)
X
Y
Z
1
13
1.254550 -0.724300 0.000000
2
13
0.000000
3
13
-1.254550 -0.724320 0.000000
1.448620 0.000000