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Table 1 The bond length and electronic properties of Ag2 and V2 dimers

From: Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1–12) Clusters

Dimer

Functional/basis set

R(Å)

De(eV)

VIP(eV)

EA(eV)

f(cm−1)

Calc.

Expt.

Calc.

Expt.

Calc.

Expt.

Calc.

Expt.

Calc.

Expt.

Ag2

PW91PW91/LanL2DZ

2.58

2.53a

1.78

1.65a

7.96

7.65a

0.97

1.02a

187.0

192.4a

PBEPBE/LanL2DZ

2.59

 

1.76

 

7.89

 

0.92

 

184.2

 

BP86/LanL2DZ

2.58

 

1.75

 

8.05

 

1.08

 

188.4

 

LSDA/LanL2DZ

2.50

 

2.35

 

8.87

 

1.52

 

215.2

 

B3LYP/LanL2DZ

2.61

 

1.55

 

7.80

 

0.93

 

177.0

 

V2

PW91PW91/LanL2DZ

1.78

1.77b

2.75

2.47 ± 0.22b

6.46

6.35b

0.46

 

657.3

 
  1. aRef. [67]
  2. bRef. [68]

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