Table 4 Adsorption energy (Eads), electrical conductivity (σ) and recovery time (τ) values ​​in each of the studied structures.

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

Structure

Conformer

Eads (kcal mol− 1)

\(\:{\tau\:}\) (s)

(\(\:{\sigma\:}\)) (A m− 2)

C24

–

–

–

2.73 × 109

NC23

–

–

–

2.76 × 109

ZnC23

–

–

–

2.78 × 109

C24@Molly

1

− 12.50

1.45 × 10− 4

2.75 × 109

2

− 14.43

3.8 × 10− 4

2.75 × 109

NC23@Molly

3

− 15.06

1.1 × 10− 3

2.74 × 109

4

− 18.19

2.2 × 10− 1

2.74 × 109

ZnC23@Molly

5

− 13.80

1.2 × 10− 4

2.78 × 109

6

− 14.43

3.8 × 10− 4

2.78 × 109

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