Table 1 Bond length/angle in pristine C24 and its doping forms with B and Zn.

From: DFT investigation of boron- and zinc-doped C24 fullerenes as efficient nanosensors for molly detection

Structure

Bond lengths (Å)

Bond angles (°)

C24

C1–C2

1.48

C2-C1-C4

89.99

C1–C4

1.48

C2-C1-C3

119.97

C1–C3

1.36

C3-C1-C4

119.93

BC23

B–C2

1.56

C2-N-C4

89.78

B–C4

1.56

C2-N-C3

120.17

B–C3

1.54

C3-N-C4

120.16

ZnC23

Zn–C2

2.05

C2-Zn-C4

67.27

Zn–C4

2.05

C2-Zn-C3

93.27

Zn–C3

2.02

C3-Zn-C4

93.27

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