Types

Systems

Surface reactivity of heterojunction CNTs Dipole moments/Debye

Mono-vacancy defect

B-doped defect

V₁

V₂

B₁

B₂

Armchiar-armchair heterojunction CNTs

(4,4)-(6,6)

5.08

1.82

4.57

1.66

(4,4)-(7,7)

5.76

4.20

6.64

2.45

(6,6)-(7,7)

3.98

3.58

3.84

3.97

Zigzag-armchair heterojunction CNTs

(7,0)-(6,6)

5.19

9.13

11.06

8.17

(7,0)-(7,7)

5.46

7.12

12.58

6.98

(9,0)-(7,7)

5.67

8.64

10.19

7.17

Zigzag-zigzag heterojunction CNTs

(5,0)-(7,0)

2.99

2.97

3.82

3.83

(5,0)-(9,0)

5.12

2.90

4.58

3.69

(7,0)-(9,0)

4.96

2.78

2.48

2.22