Table 1 Electronic states, point group symmetries, average binding energies Eb (eV), HOMO−LUMO energy gaps Egap (eV) along with charge Q (e) on Re atoms and halogen atoms of Re2X82− (X = F, Cl, Br, I) clusters.

From: Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study

Cluster

State

Sym.

E b

E gap

Q (Re)

Q (X)

Re2F82−

1A1g

D 4h

3.91

1.94

1.29

−0.57

Re2Cl82−

1A1g

D 4h

2.49

1.71

−0.03

−0.24

Re2Br82−

1A1g

D 4h

2.07

1.66

−0.32

−0.17

Re2I82−

1A1g

D 4h

1.72

1.43

−0.60

−0.10

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