Table 2 The theoretical calculated vertical detachment energy (VDE), compared to the experimental values and the previous calculated results at PBEPBE/6-311 + G* level for anions.
Cluster | VDE | ADE | Cluster | VIP | AIP | |||
|---|---|---|---|---|---|---|---|---|
This work | Exp.a | Theor.a | This work | Exp.b | ||||
Si20– | 3.65 | 3.57 | 3.587 | 1.52 | Si20 | 7.06 | 7.05 | 7.46–7.53 |
Si21– | 3.60 | 3.57 | 3.564 | 1.91 | Si21 | 7.07 | 6.98 | 6.80–6.94 |
Si22– | 3.43 | 3.37 | 3.299 | 1.16 | Si22 | 7.28 | 6.85 | 5.85–5.95 |
Si23– | 3.27 | 3.26 | 3.194 | 2.48 | Si23 | 6.60 | 6.21 | 5.95–6.05 |
Si24– | 3.56 | 3.66 | 3.597 | 2.43 | Si24 | 7.03 | 6.81 | 5.95–6.05 |
Si25– | 3.24 | 3.21 | 3.206 | 2.02 | Si25 | 6.89 | 6.59 | 5.95–6.05 |
Si26– | 3.27 | 3.34 | 3.311 | 3.17 | Si26 | 6.74 | 6.40 | 5.90–5.95 |
Si27– | 3.31 | 3.41 | 3.142 | 2.96 | Si27 | 6.50 | 6.29 | 5.80–5.90 |
Si28– | 3.43 | 3.38 | 3.271 | 3.20 | Si28 | 6.56 | 6.38 | 5.80–5.90 |
Si29– | 3.40 | 3.41 | 3.402 | 3.25 | Si29 | 6.28 | 6.10 | 5.8 |
Si30– | 3.51 | 3.46 | 3.613 | 3.27 | Si30 | 6.61 | 6.40 | 5.70–5.80 |
