Table 1 The computed values of bong length r (Å) and frequency ω (cm−1) for the Si2, Si2– and Si2+ dimers at different levels together with their corresponding experimental values.

From: Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters

Method

clusters

Si2

Si2–

Si2+

r

ω

De

r

ω

AEA

r

ω

AIP

HF

2.22

562.52

1.52

2.16

604.99

1.04

2.26

489.60

7.18

MP2

2.25

546.29

2.61

2.20

531.86

1.86

2.26

482.82

7.39

B3LYP

2.28

485.51

3.06

2.20

536.68

2.09

2.30

434.23

7.92

PW91

2.30

468.72

3.38

2.21

519.91

2.14

2.31

426.29

7.87

PBE

2.30

468.76

3.37

2.22

519.63

2.11

2.32

426.98

7.83

B3P86

2.27

498.51

3.24

2.19

550.71

2.65

2.28

451.55

8.64

B3PW91

2.27

497.09

3.13

2.19

549.99

2.10

2.29

450.16

7.94

CCSD(T)

2.26

496.93

2.52

2.20

535.97

1.70

2.28

461.55

7.42

Exp.

2.25 a

509 ± 10 a

3.21 b

2.13 a

528 ± 10 a

2.17 a

2.27 c

471.8 c

7.92 d

  1. In addition, the dissociation energy De (eV) for Si2, adiabatic electron affinity AEA (eV) for Si2– and adiabatic ionization potential AIP (eV) for Si2 + are also calculated.
  2. aref. 37.
  3. bref. 38.
  4. cref. 39.
  5. dref. 40.
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