Fig. 3 Rh 13 with the functional B3LYP a configuration initial b optimized with M = 2 c the
minimum energy configuration for M = 22
Table 3 Rh 13 relative energy
obtained from B3LYP/MWB
calculations for in different
states of spin multiplicity and
the eigenvalue
of 2
> operator
Multiplicity
Relative energy (eV)
2
>
4
0.095
7.179
6
0.248
9.75
8
0.093
17.53
10
0.003
25.6556
12
0.095
36.364
14
0.035
49.373
16
0.0
64.166
18
0.218
81.228
20
0.299
100.073
22
0.250
121.073
24
1.045
144.030
26
2.041
168.985
28
2.985
195.932
Small Rhodium Clusters: A HF and DFT Study–III
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