8 Electronic Properties of Transition Metal-Benzene Sandwich Clusters
335
Fig. 8.21 The molecular orbital energy levels and the HOMOs and LUMOs of the lowest-energy
geometries of (a) V n Bz n + 1 neutrals and (b) V n Bz n + 1
− anions (n = 1–5). The α (majority spin)MO (left) and β (minority spin)-MO (right) are separately depicted for each cluster. The values
of the HOMO-LUMO gaps in the two spin directions as a function of n is shown in the inset.
(Reprinted from Ref. [113], with the permission of AIP Publishing)
henceforth (n, n) − , and V n Bz n–1
− (n = 2–5), denoted as (n, n – 1) − . The EA for
each cluster was obtained in the same manner as those for (n, n + 1) and plotted
against n in Fig. 8.22. It can clearly be seen from the figure that, in the range of
n ≥ 3, the EAs for (n, n) and (n, n − 1) monotonically increased with increasing
n and converged on the EA of (n, n + 1). Taken into account that the monotonic
335
Fig. 8.21 The molecular orbital energy levels and the HOMOs and LUMOs of the lowest-energy
geometries of (a) V n Bz n + 1 neutrals and (b) V n Bz n + 1
− anions (n = 1–5). The α (majority spin)MO (left) and β (minority spin)-MO (right) are separately depicted for each cluster. The values
of the HOMO-LUMO gaps in the two spin directions as a function of n is shown in the inset.
(Reprinted from Ref. [113], with the permission of AIP Publishing)
henceforth (n, n) − , and V n Bz n–1
− (n = 2–5), denoted as (n, n – 1) − . The EA for
each cluster was obtained in the same manner as those for (n, n + 1) and plotted
against n in Fig. 8.22. It can clearly be seen from the figure that, in the range of
n ≥ 3, the EAs for (n, n) and (n, n − 1) monotonically increased with increasing
n and converged on the EA of (n, n + 1). Taken into account that the monotonic