Table 3. VIP and AIP of AgGen and Gen + 1 (n = 1–13) Clusters.
| cluster | VIP (eV) | AIP (eV) | Cluster | VIP (eV) | expt. of VIP | AIP (eV) |
|---|---|---|---|---|---|---|
| AgGe | 7.05 (7.02) | 7.05 (7.02) | Ge2 | 7.57 (7.52) | 7.58–7.76 (7.67)a | 7.57 (7.51) |
| AgGe2 | 7.07 (7.03) | 7.07 (7.03) | Ge3 | 8.01 (7.96) | 7.97–8.09 (8.03)a | 7.92 (7.87) |
| AgGe3 | 7.71 (7.67) | 6.89 (6.84) | Ge4 | 7.80 (7.76) | 7.87–7.97 (7.92)a | 7.53 (7.48) |
| AgGe4 | 6.70 (6.64) | 6.33 (6.32) | Ge5 | 7.96 (7.91) | 7.87–7.97 (7.92)a | 7.79 (7.75) |
| AgGe5 | 7.17 (7.11) | 6.61 (6.54) | Ge6 | 7.76 (7.72) | 7.58–7.76 (7.67)a | 7.36 (7.33) |
| AgGe6 | 6.63 (6.57) | 6.25 (6.23) | Ge7 | 7.89 (7.84) | 7.58–7.76 (7.67)a | 7.55 (7.51) |
| AgGe7 | 5.91 (5.88) | 5.70 (5.67) | Ge8 | 7.01 (6.94) | 6.72–6.94 (6.83)a | 6.61 (6.53) |
| AgGe8 | 6.64 (6.54) | 6.17 (6.09) | Ge9 | 7.20 (7.09) | 7.06–7.24 (7.15)a | 7..1 (6.94) |
| AgGe9 | 6.42 (6.34) | 6.05 (5.94) | Ge10 | 7.55 (7.45) | 7.46–7.76 (7.61)a | 7.38 (7.31) |
| AgGe10 | 6.24 (6.17) | 5.68 (5.60) | Ge11 | 6.59 (6.53) | 6.55–6.72 (6.64)a | 6.34 (6.28) |
| AgGe11 | 6.46 (6.39) | 5.86 (5.81) | Ge12 | 7.10 (7.00) | 6.94–7.06 (7.00)a | 6.88 (6.83) |
| AgGe12 | 6.13 (6.82) | 5.67 (5.81) | Ge13 | 7.03 (6.97) | 6.94–7.06 (7.00)a | 6.82 (6.71) |
| AgGe13 | 6.74 (6.65) | 6.06 (5.92) | Ge14 | 7.14 (7.08) | 7.06–7.24 (7.15)a | 6.86 (6.82) |
a
The data taken from ref (5). and in parentheses are average values; the values in parentheses are calculated at the mPW2PLYP/aug-cc-pVTZ-pp level.