Table 1 The calculated electronic states, symmetries, average binding energies (Eb, in eV) and energy gaps (Egap, in eV) of BeBn0/− clusters in the size range of n = 10–20.
BeBn | BeBn− | |||||||
|---|---|---|---|---|---|---|---|---|
n | Sta. | Sym. | Eb | Egap | Sta. | Sym. | Eb | Egap |
10 | 1A′ | Cs | 4.69 | 2.93 | 2A″ | Cs | 5.06 | 2.81 |
11 | 2A′ | Cs | 4.73 | 3.30 | 1A1 | C2v | 5.08 | 2.36 |
12 | 1A′ | Cs | 4.87 | 2.94 | 2A2 | C2v | 5.17 | 1.66 |
13 | 2A″ | Cs | 4.84 | 1.74 | 3B2 | C2v | 5.14 | 2.17 |
14 | 3A″ | Cs | 4.90 | 2.47 | 2A″ | Cs | 5.23 | 2.14 |
15 | 2A″ | Cs | 4.93 | 1.85 | 1A′ | Cs | 5.20 | 1.89 |
16 | 1A′ | Cs | 4.99 | 1.77 | 2B2 | C2v | 5.29 | 2.93 |
17 | 2A′ | Cs | 5.03 | 2.17 | 1A′ | Cs | 5.30 | 2.03 |
18 | 1A | C1 | 5.08 | 2.60 | 2A | C1 | 5.32 | 1.89 |
19 | 2A | C1 | 5.18 | 1.97 | 1A | C1 | 5.25 | 2.39 |
20 | 1A | C1 | 5.10 | 2.67 | 2A′ | Cs | 5.31 | 2.09 |
