Table 2 The dipole moment (μ), polarizability \( \left({a}_{xx},\kern0.5em {a}_{yy},\kern0.5em {a}_{\mathrm{zz}},\kern0.5em \overline{a}\right) \), zero-point energy (ZPE) and maximum and minimum bond lengths (Rmax, Rmin) of the most stable Ag n V (n = 1–12) clusters and coordination number and average coordination bond length (Rv) for V atom
From: Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters
Clusters | μ (D) | a xx (a.u.) | a yy (a.u.) | a zz (a.u.) | \( \overline{a} \)(a.u.) | ZPE(eV) | N | Rmax (Å) | Rmin (Å) | Rv(Å) |
---|---|---|---|---|---|---|---|---|---|---|
AgV | 2.07 | 100.40 | 100.40 | 155.87 | 118.89 | 0.01 | 1 | 2.61 | 2.61 | 2.61 |
Ag2V | 0.89 | 124.35 | 182.31 | 196.44 | 167.70 | 0.03 | 2 | 2.73 | 2.72 | 2.73 |
Ag3V | 1.42 | 135.44 | 277.87 | 178.70 | 197.34 | 0.04 | 3 | 2.77 | 2.71 | 2.76 |
Ag4V | 0.82 | 132.08 | 340.88 | 230.06 | 234.34 | 0.06 | 4 | 2.79 | 2.70 | 2.73 |
Ag5V | 0.62 | 327.29 | 292.90 | 165.77 | 261.99 | 0.08 | 5 | 2.82 | 2.70 | 2.74 |
Ag6V | 0.74 | 332.60 | 325.89 | 245.02 | 301.17 | 0.10 | 6 | 2.91 | 2.72 | 2.77 |
Ag7V | 0.21 | 391.20 | 340.25 | 258.36 | 329.94 | 0.12 | 7 | 3.02 | 2.73 | 2.80 |
Ag8V | 0.35 | 417.09 | 378.36 | 276.02 | 357.16 | 0.14 | 8 | 2.88 | 2.77 | 2.79 |
Ag9V | 0.41 | 423.10 | 423.10 | 300.90 | 382.37 | 0.16 | 9 | 2.94 | 2.75 | 2.80 |
Ag10V | 0.77 | 424.83 | 364.25 | 451.18 | 413.42 | 0.18 | 10 | 3.01 | 2.76 | 2.79 |
Ag11V | 0.59 | 402.07 | 440.99 | 442.18 | 428.41 | 0.20 | 11 | 3.13 | 2.75 | 2.77 |
Ag12V | 0 | 440.39 | 439.34 | 441.45 | 440.39 | 0.22 | 12 | 3.04 | 2.76 | 2.77 |