Table 1 The calculated electronic states, symmetries, Eb (eV) and Egap (eV) of ground-state LiBn0/− clusters.
From: LiB13: A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster
LiBn | LiBn− | |||||||
|---|---|---|---|---|---|---|---|---|
n | Sta. | Sym. | Eb | Egap | Sta. | Sym. | Eb | Egap |
10 | 2A2 | C2v | 4.39 | 1.84 | 1A1 | C2v | 4.54 | 1.93 |
11 | 1A1 | C2v | 4.49 | 2.92 | 2A” | Cs | 4.56 | 0.72 |
12 | 2A′ | Cs | 4.48 | 1.63 | 1A' | Cs | 4.61 | 1.93 |
13 | 1A1 | C2v | 4.52 | 3.58 | 2A1 | C2v | 4.63 | 1.43 |
14 | 2A2 | C2v | 4.54 | 1.46 | 1A′ | Cs | 4.68 | 1.98 |
15 | 1A′ | Cs | 4.57 | 2.45 | 2A′ | Cs | 4.70 | 1.08 |
16 | 2A | C1 | 4.61 | 1.45 | 1A | C1 | 4.76 | 2.27 |
17 | 1A′ | Cs | 4.68 | 1.76 | 2A” | Cs | 4.80 | 1.43 |
18 | 2A” | Cs | 4.70 | 1.21 | 1A′ | Cs | 4.81 | 1.84 |
19 | 1A | C1 | 4.68 | 2.07 | 2A | C1 | 4.81 | 1.35 |
20 | 2A | C10v | 4.76 | 1.04 | 1A | D10d | 4.85 | 1.43 |
