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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

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